{"entity": "label", "iuid": "518709be081741e28c5c1a1140b8656c", "timestamp": "2026-08-13T08:48:17.733Z", "links": {"self": {"href": "https://publications.scilifelab.se/label/Swedish%20NMR%20Centre.json"}, "display": {"href": "https://publications.scilifelab.se/label/Swedish%20NMR%20Centre"}}, "value": "Swedish NMR Centre", "started": "2016", "ended": null, "created": "2017-05-03T12:52:01.894Z", "modified": "2025-10-17T13:03:51.809Z", "accounts": [{"entity": "account", "iuid": "32a436398938412b93e7ddcef018c708", "timestamp": "2026-08-13T08:48:17.733Z", "links": {"self": {"href": "https://publications.scilifelab.se/account/christopher.erdmann%40scilifelab.uu.se.json"}, "display": {"href": "https://publications.scilifelab.se/account/christopher.erdmann%40scilifelab.uu.se"}}, "email": "christopher.erdmann@scilifelab.uu.se", "name": "Christopher Erdmann", "orcid": "", "role": "curator", "status": "enabled", "login": "2024-08-16T11:56:57.787Z", "created": "2024-08-16T10:01:32.844Z", 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"curator", "status": "enabled", "login": "2021-11-15T13:19:53.993Z", "created": "2017-05-03T12:52:04.730Z", "modified": "2025-10-17T13:03:51.911Z"}, {"entity": "account", "iuid": "7d00977c0aff483887f918d1f396246e", "timestamp": "2026-08-13T08:48:17.733Z", "links": {"self": {"href": "https://publications.scilifelab.se/account/cecilia.persson%40nmr.gu.se.json"}, "display": {"href": "https://publications.scilifelab.se/account/cecilia.persson%40nmr.gu.se"}}, "email": "cecilia.persson@nmr.gu.se", "name": "Cecilia Persson", "orcid": null, "role": "curator", "status": "enabled", "login": "2025-11-21T09:31:49.162Z", "created": "2017-09-18T13:10:03.198Z", "modified": "2025-11-21T09:31:49.162Z"}, {"entity": "account", "iuid": "e845a0f4f59541d4a71bba021202b4b1", "timestamp": "2026-08-13T08:48:17.733Z", "links": {"self": {"href": "https://publications.scilifelab.se/account/tobias.sparrman%40chem.umu.se.json"}, "display": {"href": "https://publications.scilifelab.se/account/tobias.sparrman%40chem.umu.se"}}, "email": "tobias.sparrman@chem.umu.se", "name": "Tobias Sparrman", "orcid": null, "role": "curator", "status": "enabled", "login": "2026-02-20T12:58:15.214Z", "created": "2017-09-18T13:10:51.729Z", "modified": "2026-02-20T12:58:15.214Z"}], "publications_count": 513, "publications": [{"entity": "publication", "iuid": "8c4aba44bdff437e978cbca1070e66d2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8c4aba44bdff437e978cbca1070e66d2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8c4aba44bdff437e978cbca1070e66d2"}}, "title": "Process development and pilot-scale validation of \u03b3-valerolactone pretreatment for softwood biorefining", "authors": [{"family": "Dixit", "given": "Pooja", "initials": "P", "orcid": "0009-0008-8836-0612", "researcher": {"href": "https://publications.scilifelab.se/researcher/b137569ea7a341a8a7df72b986e422fa.json"}}, {"family": "Benavente", "given": "Ver\u00f3nica", "initials": "V", "orcid": "0000-0003-3252-467X", "researcher": {"href": "https://publications.scilifelab.se/researcher/00aa585064134a88888885c3f0b8ee7f.json"}}, {"family": "Gustafsson", "given": "Tomas", "initials": "T"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A", "orcid": "0000-0002-2298-8844", "researcher": {"href": "https://publications.scilifelab.se/researcher/8070792ccead4c809c89943d84cf0e03.json"}}, {"family": "Sundman", "given": "Ola", "initials": "O", "orcid": "0000-0002-1705-5249", "researcher": {"href": "https://publications.scilifelab.se/researcher/c15a15210b8a41e0826343602778bc6d.json"}}, {"family": "Romero-Soto", "given": "Luis A", "initials": "LA", "orcid": "0000-0001-7409-1943", "researcher": {"href": "https://publications.scilifelab.se/researcher/b821f6cfff6240b78db89ac843df7b1b.json"}}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C", "orcid": "0000-0002-4258-0512", "researcher": {"href": "https://publications.scilifelab.se/researcher/7300805a6af44b9687438bb882be7e71.json"}}], "type": "journal-article", "published": "2026-05-00", "journal": {"title": "Biomass and Bioenergy", "issn": "0961-9534", "volume": "208", "pages": "108846", "issn-l": null}, "abstract": null, "doi": "10.1016/j.biombioe.2025.108846", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2026-02-20T12:59:26.566Z", "modified": "2026-02-20T12:59:27.361Z"}, {"entity": "publication", "iuid": "872c7a106b1e474792fbaa94e504a7ca", "links": {"self": {"href": "https://publications.scilifelab.se/publication/872c7a106b1e474792fbaa94e504a7ca.json"}, "display": {"href": "https://publications.scilifelab.se/publication/872c7a106b1e474792fbaa94e504a7ca"}}, "title": "Avoiding Mitochondrial Apoptosis by the Bcl-2-Driven Bax Oligomerization on Membrane Surfaces", "authors": [{"family": "Ayscough", "given": "Sophie E", "initials": "SE"}, {"family": "Clifton", "given": "Luke A", "initials": "LA", "orcid": "0000-0001-8754-362X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e26f83508bc7451a9d66123eb9ea747c.json"}}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "K\u00f6hler", "given": "Sebastian", "initials": "S", "orcid": "0000-0001-9707-9023", "researcher": {"href": "https://publications.scilifelab.se/researcher/955fd789119a4e5f9ec314275095a70e.json"}}, {"family": "Paracini", "given": "Nicol\u00f2", "initials": "N", "orcid": "0000-0003-3178-4867", "researcher": {"href": "https://publications.scilifelab.se/researcher/640d007b304247b9bebd4837bdeba788.json"}}, {"family": "Doutch", "given": "James", "initials": "J", "orcid": "0000-0003-0747-8368", "researcher": {"href": "https://publications.scilifelab.se/researcher/4e1b2f6a54554068b76215bdc2554b61.json"}}, {"family": "Bragginton", "given": "\u00c9il\u00eds C", "initials": "\u00c9C"}, {"family": "Leung", "given": "Anna E", "initials": "AE", "orcid": "0000-0002-8196-9774", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f083dbf21ad4cdbbbea7248331949bf.json"}}, {"family": "Bogojevic", "given": "Oliver", "initials": "O"}, {"family": "Poon", "given": "Jia Fei", "initials": "JF", "orcid": "0000-0002-5568-7415", "researcher": {"href": "https://publications.scilifelab.se/researcher/743b924c930841eea6c30fddd62f7a10.json"}}, {"family": "Nagy", "given": "Tam\u00e1s Mil\u00e1n", "initials": "TM", "orcid": "0000-0003-4766-1992", "researcher": {"href": "https://publications.scilifelab.se/researcher/22a9fd6e6a4e46b2ae2bc0166f62e092.json"}}, {"family": "Wacklin-Knecht", "given": "Hanna P", "initials": "HP", "orcid": "0000-0002-5248-1147", "researcher": {"href": "https://publications.scilifelab.se/researcher/962e09a261294bcea30f21ae45b23177.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal-article", "published": "2026-03-20", "journal": {"title": "ACS Chem. Biol.", "issn": "1554-8929", "volume": "21", "issue": "3", "pages": "565-576", "issn-l": null}, "abstract": "The Bcl-2 family of proteins governs mitochondrial outer membrane (MOM) permeabilization, a critical step in apoptosis that is dysfunctional in many cancers. Although cellular studies have long implicated direct interactions between the pore-forming apoptotic Bax protein and its opponent, the antiapoptotic Bcl-2 protein in apoptosis regulation, the underlying basic principles behind this control remained unresolved. To provide in-depth insight, we carried out a systematic biophysical study in which we utilized neutron reflectometry (NR) and ATR-FTIR to elucidate the molecular communication between those proteins in and around the mitochondrial membrane environment. The spatial and temporal changes across model MOM surfaces were resolved during the interaction of Bax with Bcl-2. The NR-derived membrane surface Bax distributions suggested that Bcl-2 mediated Bax sequestration through both Bcl-2/Bax heterodimerization and Bax/Bax oligomerization. Kinetic analysis revealed a two-step process: rapid formation of Bcl-2/Bax heterodimers, followed by slower Bax oligomerization on these complexes. Importantly, this sequestration mechanism was also observed in the presence of cardiolipin, a lipid known to promote the formation of an apoptotic pore by Bax in the absence of Bcl-2. These findings suggest a fundamental mechanism by which cancer cells may evade apoptosis by exploiting Bcl-2's ability to neutralize Bax through structural entrapment, even if excess Bax is present, either in response to treatment or natural death signals.", "doi": "10.1021/acschembio.5c00913", "pmid": "41705766", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2026-03-06T09:26:31.753Z", "modified": "2026-03-24T09:09:22.716Z"}, {"entity": "publication", "iuid": "26ae168bcaae4157b24204c508a969d8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/26ae168bcaae4157b24204c508a969d8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/26ae168bcaae4157b24204c508a969d8"}}, "title": "Mycelial biomass growth stage at death determines fungal necromass decay dynamics", "authors": [{"family": "Maillard", "given": "Fran\u00e7ois", "initials": "F", "orcid": "0000-0002-2144-5629", "researcher": {"href": "https://publications.scilifelab.se/researcher/e04148cdb36f4b949f2d3209b73d254f.json"}}, {"family": "Lopes Ramos", "given": "Danny", "initials": "D"}, {"family": "Zhang", "given": "Bowen", "initials": "B", "orcid": "0000-0002-3565-8297", "researcher": {"href": "https://publications.scilifelab.se/researcher/a779fcdb12214860a094b7c442d79f03.json"}}, {"family": "Ahlawat", "given": "Ashish", "initials": "A", "orcid": "0000-0003-1671-9864", "researcher": {"href": "https://publications.scilifelab.se/researcher/a7a14ee15edd4ad99fb7ff82b6e28c05.json"}}, {"family": "Gill", "given": "Allison L", "initials": "AL"}, {"family": "Troein", "given": "Carl", "initials": "C", "orcid": "0000-0001-9729-8891", "researcher": {"href": "https://publications.scilifelab.se/researcher/3fd82b431115459289901d245cdb9061.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Persson", "given": "Per", "initials": "P", "orcid": "0000-0001-9172-3068", "researcher": {"href": "https://publications.scilifelab.se/researcher/edffc6f9df60444a9480380c68e7d202.json"}}, {"family": "Tunlid", "given": "Anders", "initials": "A"}], "type": "journal-article", "published": "2026-03-00", "journal": {"title": "Soil Biology and Biochemistry", "issn": "0038-0717", "volume": "214", "pages": "110079", "issn-l": null}, "abstract": null, "doi": "10.1016/j.soilbio.2025.110079", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2026-01-08T13:24:44.674Z", "modified": "2026-03-24T09:08:21.656Z"}, {"entity": "publication", "iuid": "fa518182a7dd46c5a42c1e09136ce963", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fa518182a7dd46c5a42c1e09136ce963.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fa518182a7dd46c5a42c1e09136ce963"}}, "title": "Evolution of hydration in cement blends with incorporation of activated low-kaolinite clays: Insights into the preferred aluminum uptake by C-(A)-S-H", "authors": [{"family": "Hazarika", "given": "Amrita", "initials": "A", "orcid": "0000-0003-3338-4832", "researcher": {"href": "https://publications.scilifelab.se/researcher/8b605437458a49f7a2327da87729c74b.json"}}, {"family": "Huang", "given": "Liming", "initials": "L", "orcid": "0000-0002-0519-6431", "researcher": {"href": "https://publications.scilifelab.se/researcher/f5750b2295e64603817ebdc2b1404ec2.json"}}, {"family": "Figueira", "given": "Joao", "initials": "J", "orcid": "0000-0001-8819-2278", "researcher": {"href": "https://publications.scilifelab.se/researcher/140dc66959ac497c9d2ba5190fa32028.json"}}, {"family": "Babaahmadi", "given": "Arezou", "initials": "A", "orcid": "0000-0002-1911-0272", "researcher": {"href": "https://publications.scilifelab.se/researcher/ef14b297bfe04f1c8aa354355982adde.json"}}], "type": "journal-article", "published": "2026-03-00", "journal": {"title": "Cement and Concrete Research", "issn": "0008-8846", "volume": "201", "pages": "108086", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cemconres.2025.108086", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2026-02-20T12:59:29.995Z", "modified": "2026-02-20T12:59:30.399Z"}, {"entity": "publication", "iuid": "a537001d14d34f14b3048bdf35e0b950", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a537001d14d34f14b3048bdf35e0b950.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a537001d14d34f14b3048bdf35e0b950"}}, "title": "Mechanistic insights into PCBP1-driven unfolding of selected i-motif DNA at G1/S checkpoint.", "authors": [{"family": "Sengupta", "given": "Pallabi", "initials": "P", "orcid": "0000-0002-1413-9412", "researcher": {"href": "https://publications.scilifelab.se/researcher/851c95f648f242e0ba67202279725796.json"}}, {"family": "Gillet", "given": "Natacha", "initials": "N", "orcid": "0000-0002-7657-6861", "researcher": {"href": "https://publications.scilifelab.se/researcher/ce5b43ffd5e44fbe926a3d26064b6760.json"}}, {"family": "Obi", "given": "Ikenna", "initials": "I", "orcid": "0000-0003-0364-8964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e46c65e7b0e540b0a7c225d54c1502d7.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2026-02-02", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "17", "issue": "1", "pages": "1149", "issn-l": "2041-1723"}, "abstract": "I-motifs are non-canonical, four-stranded DNA structures in cytosine-rich genomic regions, yet their protein-mediated regulation remains underexplored. Here, we identify PCBP1 (Poly(rC)-binding protein 1) as a selective i-motif-binding protein that unfolds specific i-motifs depending on their protonation and hairpin-forming propensities. Systematic truncation reveals that individual K-homology (KH) domains of PCBP1 cannot selectively bind or unfold i-motifs, but their coordinated actions restore wild-type PCBP1 functions. Using biochemical, biophysical, and molecular dynamics studies, we demonstrate that KH1+2 domains remodel i-motifs, recruiting KH3 to facilitate unfolding and efficient DNA replication. Chromatin and cell-based investigations reveal that PCBP1-knockdown increases i-motif formation at specific genomic loci, coinciding with G1/S arrest and elevated \u03b3H2AX, indicative of genomic instability. During G1/S transition, PCBP1 occupancy peaks at these i-motif loci, ensuring i-motif resolution in early S phase. These findings establish PCBP1 as a critical regulator of i-motif dynamics, directly linking its unfolding activity to G1/S transition and genome stability.", "doi": "10.1038/s41467-026-68822-5", "pmid": "41629296", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41467-026-68822-5"}, {"db": "pmc", "key": "PMC12865031"}], "notes": [], "created": "2026-02-04T15:32:08.919Z", "modified": "2026-02-04T15:32:09.419Z"}, {"entity": "publication", "iuid": "33c0bbe9b62046fe9c45cf73bd92f4cc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/33c0bbe9b62046fe9c45cf73bd92f4cc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/33c0bbe9b62046fe9c45cf73bd92f4cc"}}, "title": "Dynamic interaction of the Yersinia pseudotuberculosis type three secretion system proteins LcrV and LcrG.", "authors": [{"family": "Mangu", "given": "Jagadish Chandra Kumar", "initials": "JCK", "orcid": "0000-0003-1850-1412", "researcher": {"href": "https://publications.scilifelab.se/researcher/4a3713eb7af24389a3f32c1e5d8dd7c9.json"}}, {"family": "Rogne", "given": "Per", "initials": "P", "orcid": "0000-0002-3687-9200", "researcher": {"href": "https://publications.scilifelab.se/researcher/31042ecc88a94cd6b97cef0508da93fd.json"}}, {"family": "Mattsson", "given": "Jonna", "initials": "J", "orcid": "0000-0002-5294-7808", "researcher": {"href": "https://publications.scilifelab.se/researcher/894626ea67fd459eb08e4a9c4768fb09.json"}}, {"family": "Hultgren", "given": "Lucas", "initials": "L"}, {"family": "Gahlot", "given": "Kumar D", "initials": "KD"}, {"family": "Lamy", "given": "Ana\u00efs", "initials": "A", "orcid": "0000-0001-9757-100X", "researcher": {"href": "https://publications.scilifelab.se/researcher/3886e3714e8142778455c4b96e1a2983.json"}}, {"family": "Berntsson", "given": "Ronnie P-A", "initials": "RP"}, {"family": "Johansson", "given": "Lennart B-\u00c5", "initials": "LB"}, {"family": "Francis", "given": "Matthew S", "initials": "MS"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal article", "published": "2026-01-00", "journal": {"title": "Protein Sci.", "issn": "1469-896X", "volume": "35", "issue": "1", "pages": "e70400", "issn-l": "0961-8368"}, "abstract": "Yersinia pathogenicity is dependent on polarized translocation of effector proteins via the type III secretion system (T3SS). The tip complex situated on the needle structure of the T3SS is required for contact with the eukaryotic host membrane and is to an extent composed of pentameric LcrV. LcrV is a multifunctional protein that also acts as a regulator of the T3SS by virtue of forming a high-affinity complex in the cytoplasm with its chaperone, LcrG. By employing a structure-based approach centered on mass spectrometry, FRET and NMR spectroscopy, we demonstrated that the LcrV-LcrG complex is best described as a multivalent complex, and that the N-terminal domain of LcrV contributes by negatively affecting the LcrG binding affinity. The N-terminal domain of LcrV is dynamic and undergoes a conformational change to accommodate LcrG binding. 19F NMR spectroscopy analysis suggests that the conformational change is an intrinsic property of the protein, which agrees with a conformational selection model. An analysis of effector secretion into a culture supernatant demonstrated that the low synthesis and low secretion phenotypes of a LcrV mutant where the N-terminal domain has been removed are linked to the structure, interactions and stability of the LcrV N-terminal domain. In summary, our results add insights into the dynamics of LcrV and its complex with LcrG.", "doi": "10.1002/pro.70400", "pmid": "41427733", "labels": {"Swedish NMR Centre": "Service", "Structural Proteomics": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC12720783"}], "notes": [], "created": "2026-02-20T13:00:10.096Z", "modified": "2026-04-24T09:00:04.729Z"}, {"entity": "publication", "iuid": "3b697167fda749698f7675d0d2bccd4c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3b697167fda749698f7675d0d2bccd4c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3b697167fda749698f7675d0d2bccd4c"}}, "title": "Transforming solid-state nuclear magnetic resonance towards a chemistry-ready technique", "authors": [{"family": "Coulon", "given": "Rapha\u00eble", "initials": "R"}, {"family": "Gajan", "given": "David", "initials": "D"}, {"family": "Papawassiliou", "given": "Wassilios", "initials": "W"}, {"family": "Pell", "given": "Andrew J", "initials": "AJ", "orcid": "0000-0002-2542-8113", "researcher": {"href": "https://publications.scilifelab.se/researcher/47ef8c845de84d3ba40fddefbfb9511f.json"}}, {"family": "Schlagnitweit", "given": "Judith", "initials": "J"}, {"family": "Fayon", "given": "Franck", "initials": "F"}, {"family": "Florian", "given": "Pierre", "initials": "P"}, {"family": "Massiot", "given": "Dominique", "initials": "D"}, {"family": "Afrough", "given": "Armin", "initials": "A"}, {"family": "Juhl", "given": "Dennis W", "initials": "DW"}, {"family": "Vosegaard", "given": "Thomas", "initials": "T"}, {"family": "Cerofolini", "given": "Linda", "initials": "L"}, {"family": "Lelli", "given": "Moreno", "initials": "M"}, {"family": "Lucci", "given": "Massimo", "initials": "M"}, {"family": "Luchinat", "given": "Claudio", "initials": "C"}, {"family": "Aspers", "given": "Ruud L E G", "initials": "RLEG"}, {"family": "G\u00f3mez", "given": "Jennifer S", "initials": "JS"}, {"family": "Kentgens", "given": "Arno P M", "initials": "APM"}, {"family": "Lambregts", "given": "Sander F H", "initials": "SFH"}, {"family": "Angel Wong", "given": "Y T", "initials": "YT"}, {"family": "Mafra", "given": "Lu\u00eds", "initials": "L"}, {"family": "Marin-Montesinos", "given": "Ildefonso", "initials": "I"}, {"family": "Rocha", "given": "Jo\u00e3o", "initials": "J", "orcid": "0000-0001-5460-7615", "researcher": {"href": "https://publications.scilifelab.se/researcher/37e0a929cf884352bbdc844b4db86f28.json"}}, {"family": "Sardo", "given": "Mariana", "initials": "M"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Schantz", "given": "Staffan", "initials": "S", "orcid": "0000-0002-0136-4856", "researcher": {"href": "https://publications.scilifelab.se/researcher/d80e21a364f4412db2e0b837853e870c.json"}}, {"family": "\u0160olt\u00e9sov\u00e1", "given": "M\u00e1ria", "initials": "M"}, {"family": "Bachmann", "given": "Stephanie", "initials": "S"}, {"family": "Brown", "given": "Steven P", "initials": "SP"}, {"family": "Iuga", "given": "Dinu", "initials": "D"}, {"family": "Trent Franks", "given": "W", "initials": "W"}, {"family": "Menakath", "given": "Anjali", "initials": "A"}, {"family": "Frydman", "given": "Lucio", "initials": "L"}, {"family": "Mentink-Vigier", "given": "Frederic", "initials": "F", "orcid": "0000-0002-3570-9787", "researcher": {"href": "https://publications.scilifelab.se/researcher/9048df8f85bc4013bfc1bc633cc7914d.json"}}, {"family": "Schurko", "given": "Robert W", "initials": "RW"}, {"family": "Grohe", "given": "Kristof", "initials": "K", "orcid": "0000-0002-3388-4741", "researcher": {"href": "https://publications.scilifelab.se/researcher/0b0bb68ef1204e4d99fd4acee3fe5471.json"}}, {"family": "Engelke", "given": "Frank", "initials": "F", "orcid": "0000-0002-5673-1705", "researcher": {"href": "https://publications.scilifelab.se/researcher/77af0d191e65475fb24a088ad1ea8cae.json"}}, {"family": "Kempf", "given": "James", "initials": "J"}, {"family": "Purea", "given": "Armin", "initials": "A"}, {"family": "Reiter", "given": "Christian", "initials": "C"}, {"family": "Wegner", "given": "Sebastian", "initials": "S"}, {"family": "Castro", "given": "Vanessa", "initials": "V"}, {"family": "Cobas", "given": "Carlos", "initials": "C"}, {"family": "Jeannerat", "given": "Damien", "initials": "D"}, {"family": "Seoane", "given": "Felipe", "initials": "F"}, {"family": "Vaz", "given": "Esther", "initials": "E"}, {"family": "Jardon Alvarez", "given": "Daniel", "initials": "D"}, {"family": "Leskes", "given": "Michal", "initials": "M"}, {"family": "De Biasi", "given": "Federico", "initials": "F"}, {"family": "Pintacuda", "given": "Guido", "initials": "G"}, {"family": "Lesage", "given": "Anne", "initials": "A"}], "type": "journal-article", "published": "2025-12-00", "journal": {"title": "Solid State Nuclear Magnetic Resonance", "issn": "0926-2040", "volume": "140", "pages": "102048", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ssnmr.2025.102048", "pmid": "41218242", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:43.878Z", "modified": "2025-12-21T19:09:59.568Z"}, {"entity": "publication", "iuid": "7678fc793c294277b98ffb7946623a97", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7678fc793c294277b98ffb7946623a97.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7678fc793c294277b98ffb7946623a97"}}, "title": "The effect of glycerol and protein structure on chemical degradation through deamidation and isomerization", "authors": [{"family": "Ramm", "given": "Ingrid", "initials": "I", "orcid": "0000-0002-8724-0861", "researcher": {"href": "https://publications.scilifelab.se/researcher/b53c54dfbdf24cd2b40d9448697f94fd.json"}}, {"family": "Diehl", "given": "Carl", "initials": "C", "orcid": "0000-0002-0959-6459", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0b423e48d94456c929cc3b4adf92fcd.json"}}, {"family": "V\u00e4stberg", "given": "Amanda", "initials": "A", "orcid": "0000-0001-7418-5587", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ddf3722885746c196aad03b8241c7a6.json"}}, {"family": "Markova", "given": "Natalia", "initials": "N"}, {"family": "Schagerl\u00f6f", "given": "Herje", "initials": "H", "orcid": "0000-0003-1048-5059", "researcher": {"href": "https://publications.scilifelab.se/researcher/30b45f41e7ee4a09b5213ceb0750ca1e.json"}}, {"family": "Wahlgren", "given": "Marie", "initials": "M", "orcid": "0000-0002-1705-3964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e2bb0f5208294feb8930acbe9cf7920b.json"}}, {"family": "Nilsson", "given": "Lars", "initials": "L", "orcid": "0000-0002-6769-2641", "researcher": {"href": "https://publications.scilifelab.se/researcher/d2a5b0a72dd74f88a93f09a7e52c503a.json"}}], "type": "journal-article", "published": "2025-12-00", "journal": {"title": "International Journal of Pharmaceutics", "issn": "0378-5173", "volume": "686", "pages": "126322", "issn-l": "0378-5173"}, "abstract": null, "doi": "10.1016/j.ijpharm.2025.126322", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:18.280Z", "modified": "2025-11-27T08:05:18.660Z"}, {"entity": "publication", "iuid": "ea689d9e74e64cb4b41ca1602aa8832b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ea689d9e74e64cb4b41ca1602aa8832b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ea689d9e74e64cb4b41ca1602aa8832b"}}, "title": "Glucosinolate diversity in seven field-collected Brassicaceae species.", "authors": [{"family": "Pormetter", "given": "Lisa", "initials": "L"}, {"family": "Pfalz", "given": "Marina", "initials": "M"}, {"family": "Kagho", "given": "Mervic D", "initials": "MD", "orcid": "0000-0003-3714-7738", "researcher": {"href": "https://publications.scilifelab.se/researcher/e0d7812a50e942f09ec2df8bb7d6e287.json"}}, {"family": "Klahn", "given": "Philipp", "initials": "P", "orcid": "0000-0003-4713-2345", "researcher": {"href": "https://publications.scilifelab.se/researcher/7c6f067dc85a4e12b3593401e34e36d6.json"}}, {"family": "Vogel", "given": "Heiko", "initials": "H"}, {"family": "Kroymann", "given": "Juergen", "initials": "J", "orcid": "0000-0002-4573-6498", "researcher": {"href": "https://publications.scilifelab.se/researcher/3054f0bc1428466ea02890db7a2258f1.json"}}, {"family": "Wittstock", "given": "Ute", "initials": "U", "orcid": "0000-0002-0914-8453", "researcher": {"href": "https://publications.scilifelab.se/researcher/016de873c14341b0b9778de1d5cb7cf9.json"}}], "type": "journal article", "published": "2025-11-13", "journal": {"title": "PLoS ONE", "issn": "1932-6203", "volume": "20", "issue": "11", "pages": "e0336172", "issn-l": "1932-6203"}, "abstract": "The glucosinolate-myrosinase system is a well-known chemical defense in the Brassicales order, which has been extensively studied in Arabidopsis thaliana. Here, we assessed natural variation of leaf glucosinolate content and profiles in seven species of the Brassicaceae family, using over 300 cauline leaf samples collected from wild populations in Germany and France. Total glucosinolate content varied substantially among individuals, populations and species. Analysis of glucosinolate profiles identified two types of profiles each for Cardamine amara and C. pratensis, and three profile types for C. impatiens. One profile type for each Cardamine species showed glucosinolate compositions distinct from previously described profile types. In contrast, the glucosinolate profiles of the other four species - Lepidium draba, Lunaria rediviva, Hesperis matronalis, and Descurainia sophia - were less variable. The obtained dataset paves the way for more detailed analyses of the genetic basis of glucosinolate biosynthesis in these species. Our data indicate that, among plutellid species whose larvae feed exclusively on cruciferous host plants, the oligophagous Eidophasia messingiella and Rhigognostis senilella are exposed to a diverse array of glucosinolate structures. In contrast, Plutella porrectella primarily encounters only a limited set of unusual glucosinolates when feeding on its preferred host plant, H. matronalis. Future research is required to evaluate whether this has led to specialized adaptations in this Lepidopteran herbivore. Furthermore, our study indicates that the unpredictable variation in total glucosinolate content as detected in our field-collected samples might pose a substantial challenge even to adapted herbivores.", "doi": "10.1371/journal.pone.0336172", "pmid": "41231778", "labels": {"Swedish NMR Centre": "Service", "Glycoproteomics and MS Proteomics": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12614607"}, {"db": "pii", "key": "PONE-D-25-13852"}], "notes": [], "created": "2025-11-27T08:05:23.538Z", "modified": "2026-01-27T13:36:50.874Z"}, {"entity": "publication", "iuid": "56bb0412feda48beadd0c63b3e769d3a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/56bb0412feda48beadd0c63b3e769d3a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/56bb0412feda48beadd0c63b3e769d3a"}}, "title": "Metabolomics and glucose tolerance in pregnancy and postpartum: The PONCH study", "authors": [{"family": "Andersson-Hall", "given": "Ulrika", "initials": "U", "orcid": "0000-0003-3722-3454", "researcher": {"href": "https://publications.scilifelab.se/researcher/843efce412cc42b2ad63bc9eccf31b44.json"}}, {"family": "Nord", "given": "Anders Bay", "initials": "AB"}, {"family": "Malmodin", "given": "Daniel", "initials": "D", "orcid": "0000-0001-8528-0141", "researcher": {"href": "https://publications.scilifelab.se/researcher/c4aceb81db18460c819c81a7319bbe61.json"}}, {"family": "Holm\u00e4ng", "given": "Agneta", "initials": "A"}], "type": "journal-article", "published": "2025-11-07", "journal": {"title": "PLoS ONE", "issn": "1932-6203", "volume": "20", "issue": "11", "pages": "e0335708", "issn-l": "1932-6203"}, "abstract": null, "doi": "10.1371/journal.pone.0335708", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:49.433Z", "modified": "2025-11-27T08:02:49.514Z"}, {"entity": "publication", "iuid": "0391dd2cb5aa4435bc12f0ff1b3683c5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0391dd2cb5aa4435bc12f0ff1b3683c5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0391dd2cb5aa4435bc12f0ff1b3683c5"}}, "title": "Metabolomic biomarkers associated with trismus and dysphagia, radiation therapy, tumour stage and location in patients with head and neck cancer", "authors": [{"family": "Torinsson Naluai", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Tuomi", "given": "Lisa", "initials": "L"}, {"family": "Karlsson", "given": "Therese", "initials": "T", "orcid": "0000-0002-8558-8338", "researcher": {"href": "https://publications.scilifelab.se/researcher/99864d3a4c2d46958a6e97c6e2090227.json"}}, {"family": "Finizia", "given": "Caterina", "initials": "C"}, {"family": "Skiljic", "given": "Dragana", "initials": "D", "orcid": "0000-0002-9220-7767", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c67d0b4d6f849a2b3fffc1eee6cab83.json"}}], "type": "journal-article", "published": "2025-11-02", "journal": {"title": "Acta Otolaryngol.", "issn": "0001-6489", "volume": "145", "issue": "11", "pages": "1109-1121", "issn-l": null}, "abstract": null, "doi": "10.1080/00016489.2025.2561911", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:09.402Z", "modified": "2025-11-27T08:05:09.524Z"}, {"entity": "publication", "iuid": "26bfae29afd14c7bb2a1a265f49ac622", "links": {"self": {"href": "https://publications.scilifelab.se/publication/26bfae29afd14c7bb2a1a265f49ac622.json"}, "display": {"href": "https://publications.scilifelab.se/publication/26bfae29afd14c7bb2a1a265f49ac622"}}, "title": "Probing physicochemical properties of a mixed-anion protic ionic liquid based on [TFSI] and [NO3]", "authors": [{"family": "Abdou", "given": "Nicole", "initials": "N", "orcid": "0009-0003-0907-7725", "researcher": {"href": "https://publications.scilifelab.se/researcher/1f1406e1686740939cad716c9ab894d9.json"}}, {"family": "Pipertzis", "given": "Achilleas", "initials": "A", "orcid": "0009-0001-8569-6670", "researcher": {"href": "https://publications.scilifelab.se/researcher/736fa3a4a56e47de983e9c5d7cc8267c.json"}}, {"family": "Swenson", "given": "Jan", "initials": "J", "orcid": "0000-0001-5640-4766", "researcher": {"href": "https://publications.scilifelab.se/researcher/20791829da1540ed9327857790d65940.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal-article", "published": "2025-11-00", "journal": {"title": "Journal of Molecular Liquids", "issn": "0167-7322", "volume": "437", "pages": "128418", "issn-l": null}, "abstract": null, "doi": "10.1016/j.molliq.2025.128418", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:35.374Z", "modified": "2025-11-27T08:06:35.734Z"}, {"entity": "publication", "iuid": "7bf8cac9d52640798fd53ad7a662d223", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7bf8cac9d52640798fd53ad7a662d223.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7bf8cac9d52640798fd53ad7a662d223"}}, "title": "Impact of Shared Facilities in Advancing Solid-State NMR Research: 2025 Edition", "authors": [{"family": "Schurko", "given": "Robert W", "initials": "RW"}, {"family": "Rienstra", "given": "Chad M", "initials": "CM"}, {"family": "Jaroniec", "given": "Christopher P", "initials": "CP"}, {"family": "Hansen", "given": "Alexandar L", "initials": "AL"}, {"family": "Franks", "given": "W Trent", "initials": "WT"}, {"family": "Bryce", "given": "David L", "initials": "DL"}, {"family": "Brinkmann", "given": "Andreas", "initials": "A"}, {"family": "Terskikh", "given": "Victor", "initials": "V"}, {"family": "Brown", "given": "Steven P", "initials": "SP"}, {"family": "Iuga", "given": "Dinu", "initials": "D"}, {"family": "van Heijenoort", "given": "Carine", "initials": "C"}, {"family": "Fayon", "given": "Franck", "initials": "F"}, {"family": "Bertaina", "given": "Sylvain", "initials": "S"}, {"family": "Alfonso", "given": "Carlos", "initials": "C"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}, {"family": "Potrzebowski", "given": "Marek J", "initials": "MJ"}, {"family": "Cerofolini", "given": "Linda", "initials": "L"}, {"family": "Ravera", "given": "Enrico", "initials": "E"}, {"family": "Fragai", "given": "Marco", "initials": "M"}, {"family": "Lelli", "given": "Moreno", "initials": "M"}, {"family": "Lesage", "given": "Anne", "initials": "A"}, {"family": "Pintacuda", "given": "Guido", "initials": "G"}, {"family": "Pons", "given": "Miquel", "initials": "M"}, {"family": "Mafra", "given": "Lu\u00eds", "initials": "L"}, {"family": "Schneider", "given": "Jos\u00e9 F", "initials": "JF"}, {"family": "Monti", "given": "Gustavo A", "initials": "GA"}, {"family": "Acosta", "given": "Rodolfo H", "initials": "RH"}, {"family": "Pastawski", "given": "Horacio M", "initials": "HM"}, {"family": "Thomas", "given": "Brijith", "initials": "B"}, {"family": "Kolyagin", "given": "Yury G", "initials": "YG"}, {"family": "Agarwal", "given": "Vipin", "initials": "V"}, {"family": "Hou", "given": "Guangjin", "initials": "G"}, {"family": "Deng", "given": "Feng", "initials": "F"}, {"family": "Xue", "given": "Kai", "initials": "K"}, {"family": "Kigawa", "given": "Takanori", "initials": "T"}, {"family": "Manjunatha Reddy", "given": "G N", "initials": "GN", "orcid": "0000-0002-8283-2462", "researcher": {"href": "https://publications.scilifelab.se/researcher/bbb04e62fb2548f98f72289528e16647.json"}}], "type": "journal-article", "published": "2025-11-00", "journal": {"title": "Solid State Nuclear Magnetic Resonance", "issn": "0926-2040", "pages": "102053", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ssnmr.2025.102053", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-12-03T14:42:43.231Z", "modified": "2025-12-03T14:42:43.429Z"}, {"entity": "publication", "iuid": "17cc8dd239614f7a9b676fd4294a07ba", "links": {"self": {"href": "https://publications.scilifelab.se/publication/17cc8dd239614f7a9b676fd4294a07ba.json"}, "display": {"href": "https://publications.scilifelab.se/publication/17cc8dd239614f7a9b676fd4294a07ba"}}, "title": "Exploring Helical Fraying Linked to Dynamics and Catalysis in Adenylate Kinase.", "authors": [{"family": "Mattsson", "given": "Jonna", "initials": "J"}, {"family": "Phoeurk", "given": "Chanrith", "initials": "C"}, {"family": "Schierholz", "given": "L\u00e9on", "initials": "L"}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "Rodriguez Buitrago", "given": "Jhon Alexander", "initials": "JA"}, {"family": "Rogne", "given": "Per", "initials": "P", "orcid": "0000-0002-3687-9200", "researcher": {"href": "https://publications.scilifelab.se/researcher/31042ecc88a94cd6b97cef0508da93fd.json"}}, {"family": "Sauer-Eriksson", "given": "A Elisabeth", "initials": "AE", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2025-10-21", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "64", "issue": "20", "pages": "4281-4295", "issn-l": "0006-2960"}, "abstract": "Conformational dynamics is a fundamental aspect of enzymatic catalysis that, for example, can be linked to ligand binding and release, assembly of the active site, and the catalytic mechanism. The essential and metabolic enzyme adenylate kinase (AK) undergoes large-scale conformational changes in response to binding of its substrates ATP and AMP. As such, it has been intensely studied in search of linkages between dynamics and catalysis. For a complex conformational change to occur in a protein, whether it is of an induced fit or conformational selection nature, changes at several hinges are often required. Here, based on a comparative structure-function analysis of AK enzymes from E. coli and the archaea Odinarchaeota and from human AK1, we found that conformational changes in the enzymes are to a varying degree linked to bending, fraying, or unfolding/folding events of the termini of \u03b1-helices observed in various structural hot spots of the enzymes. The findings contribute with a mechanistic angle to how enzymatic dynamics and catalysis relate to the plasticity of the termini of \u03b1-helices.", "doi": "10.1021/acs.biochem.5c00306", "pmid": "41042980", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12548092"}], "notes": [], "created": "2025-11-25T19:26:48.320Z", "modified": "2025-11-25T19:26:48.339Z"}, {"entity": "publication", "iuid": "2fb54591262748e1980ea7e5b944dc9a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2fb54591262748e1980ea7e5b944dc9a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2fb54591262748e1980ea7e5b944dc9a"}}, "title": "Green Biorefinery Side Stream as a Source of Chlorophyll Pigments, Lignin, and Cellulose for Textile Fibers", "authors": [{"family": "Cid Gomes", "given": "Leandro", "initials": "L", "orcid": "0000-0001-6996-4105", "researcher": {"href": "https://publications.scilifelab.se/researcher/ef128e0d47bd452ab1687fd4776a24f6.json"}}, {"family": "da Rosa Garcia", "given": "Andrieli", "initials": "A"}, {"family": "Raeisi", "given": "Ferdows", "initials": "F"}, {"family": "de Oliveira Barbosa", "given": "L\u00edvia Cristina", "initials": "LC"}, {"family": "Wasalabandara", "given": "Devsara", "initials": "D"}, {"family": "Panakkal Manuel", "given": "Anju", "initials": "A"}, {"family": "Skovborg", "given": "Nanna Lindgaard", "initials": "NL"}, {"family": "Hostrup", "given": "Emma Thonesen", "initials": "ET", "orcid": "0009-0004-9667-2844", "researcher": {"href": "https://publications.scilifelab.se/researcher/564536c3b87b47f9b539aa1f943de1a5.json"}}, {"family": "Wojtasz", "given": "Joanna", "initials": "J"}, {"family": "Gunnarsson", "given": "Maria", "initials": "M"}, {"family": "Ambye-Jensen", "given": "Morten", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2025-10-13", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "volume": "13", "issue": "40", "pages": "16946-16957", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.5c06653", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:29.752Z", "modified": "2025-11-27T08:06:29.971Z"}, {"entity": "publication", "iuid": "bf983717ca75466d9efd3cd55e1b5670", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bf983717ca75466d9efd3cd55e1b5670.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bf983717ca75466d9efd3cd55e1b5670"}}, "title": "Characterizing 13C Spectral Assignments and Substituent Distributions of Hydroxypropylmethylcellulose Acetyl Succinate Using Dynamic Nuclear Polarization Nuclear Magnetic Resonance Spectroscopy", "authors": [{"family": "Cosquer", "given": "Ronan P", "initials": "RP"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "\u0160olt\u00e9sov\u00e1", "given": "M\u00e1ria", "initials": "M"}, {"family": "Hawarden", "given": "Lucy E", "initials": "LE"}, {"family": "Abraham", "given": "Anuji", "initials": "A"}, {"family": "Tobyn", "given": "Mike", "initials": "M"}, {"family": "Blanc", "given": "Fr\u00e9d\u00e9ric", "initials": "F", "orcid": "0000-0001-9171-1454", "researcher": {"href": "https://publications.scilifelab.se/researcher/2bf1f62cdf31456a870d2e8ec6a6c22d.json"}}], "type": "journal-article", "published": "2025-10-06", "journal": {"title": "Mol. Pharmaceutics", "issn": "1543-8384", "volume": "22", "issue": "10", "pages": "5870-5878", "issn-l": "1543-8384"}, "abstract": null, "doi": "10.1021/acs.molpharmaceut.5c00359", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:47.089Z", "modified": "2025-11-27T08:02:47.174Z"}, {"entity": "publication", "iuid": "aeb92fd9030f40e5b001042ea6594c76", "links": {"self": {"href": "https://publications.scilifelab.se/publication/aeb92fd9030f40e5b001042ea6594c76.json"}, "display": {"href": "https://publications.scilifelab.se/publication/aeb92fd9030f40e5b001042ea6594c76"}}, "title": "Developmental low-dose bisphenol A exposure leads to extensive transcriptome female masculinization and male feminization later in life.", "authors": [{"family": "Lind", "given": "Thomas", "initials": "T", "orcid": "0000-0003-2791-688X", "researcher": {"href": "https://publications.scilifelab.se/researcher/343532f8d9b44c848895493afbf32289.json"}}, {"family": "Dunder", "given": "Linda", "initials": "L"}, {"family": "Lejonklou", "given": "Margareta H", "initials": "MH"}, {"family": "Lind", "given": "P Monica", "initials": "PM"}, {"family": "Melhus", "given": "H\u00e5kan", "initials": "H"}, {"family": "Lind", "given": "Lars", "initials": "L"}], "type": "journal article", "published": "2025-10-01", "journal": {"title": "Commun Med (Lond)", "issn": "2730-664X", "volume": "5", "issue": "1", "pages": "410", "issn-l": null}, "abstract": "Bisphenol A (BPA) is an endocrine disruptor, and exposure to low doses in utero has been associated with the development of metabolic diseases. Previous studies have suggested that bone marrow (BM) may be particularly susceptible to BPA exposure.\n\nHere, we investigate how developmental exposure to low levels of BPA affects the BM transcriptome and the blood metabolic profile in Fischer 344 rats later in life. We compare these effects to those observed in human metabolic syndrome (MetS) using a population-based cohort.\n\nThe results show an unexpectedly extensive sex-biased effect on the BM transcriptome from a BPA dose approximately eight times lower than the recent temporary European Food Safety Authority (EFSA) human tolerable daily intake (TDI) and a higher dose considered safe in 2015. BPA exposure induces sex-specific changes in gene expression, progressing toward a hypometabolic cancer-like state in females and a hypermetabolic autoimmunity-like state in males, with a blood metabolic profile that significantly overlaps with human MetS in a cross-sectional study.\n\nWe conclude that developmental low-dose BPA exposure might induce metabolic syndrome specifically in males, possibly by affecting T cell activity in a sex-specific manner. Our study provides biologically plausible and convincing evidence for significant effects from low-dose BPA exposure, supporting the substantial lowering of the human BPA TDI by EFSA based on its critical effects on T cells.", "doi": "10.1038/s43856-025-01119-8", "pmid": "41034487", "labels": {"Bioinformatics (NBIS)": "Service", "Bioinformatics Support and Infrastructure": "Service", "Bioinformatics Support, Infrastructure and Training": "Service", "Swedish Metabolomics Centre": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12488919"}, {"db": "pii", "key": "10.1038/s43856-025-01119-8"}], "notes": [], "created": "2025-11-17T15:52:20.678Z", "modified": "2025-11-27T08:05:30.935Z"}, {"entity": "publication", "iuid": "1c9408722a544c9399742b1a4fbcdfd2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1c9408722a544c9399742b1a4fbcdfd2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1c9408722a544c9399742b1a4fbcdfd2"}}, "title": "Sleep health associations with serum metabolites in healthy adults.", "authors": [{"family": "S\u00f8rensen", "given": "Charlotte", "initials": "C"}, {"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Virel", "given": "Ana", "initials": "A"}, {"family": "K\u00e5reholt", "given": "Ingemar", "initials": "I"}, {"family": "Balter", "given": "Leonie Jt", "initials": "LJ"}, {"family": "Axelsson", "given": "John", "initials": "J"}, {"family": "Kalpouzos", "given": "Gr\u00e9goria", "initials": "G"}, {"family": "Sindi", "given": "Shireen", "initials": "S"}], "type": "journal article", "published": "2025-10-00", "journal": {"title": "Brain Behav Immun Health", "issn": "2666-3546", "volume": "48", "pages": "101050", "issn-l": null}, "abstract": "Short and long sleep duration as well as poor sleep quality have been linked to higher prevalence of metabolic disorders. However, it is still unclear how diverse sleep variables relate to different metabolic pathways. This study examines how different features of sleep health relate to serum metabolites.\n\nThe study used data from 197 healthy individuals aged 20-79 (Females n = 103) from the IronAge study performed at Karolinska Institutet in Sweden. Sleep variables were assessed with the Karolinska Sleep Questionnaire, where the following variables were computed: sleep duration, sleep debt, midpoint, social jetlag (i.e., the discrepancy between midpoint on free and workdays), napping frequency and sleep quality. Morning fasting blood samples were collected and 1H NMR spectroscopy was utilized for metabolomic analysis. The metabolites were categorized according to their major metabolic pathways: amino acid, lipid, carbohydrate, energy and gut microbiota. Linear regressions were performed to examine the relationship between each sleep variable and metabolite.\n\nSleep duration, midpoint of sleep on free days, social jetlag and chronotype associated with eight metabolites at a significance level of p<0.01. Notably, midpoint associated with most metabolites spanning multiple pathways. A later midpoint was associated with higher levels of metabolites in the lipid pathway, and lower levels in the amino acid and energy pathway.\n\nThese observations indicate that sleep timing features, midpoint and social jetlag, have a stronger relationship with morning metabolism than other sleep health dimensions. Following replication in larger samples, these complex relationships may hold potential for health promotion.", "doi": "10.1016/j.bbih.2025.101050", "pmid": "40697974", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC12281066"}, {"db": "pii", "key": "S2666-3546(25)00108-5"}], "notes": [], "created": "2025-09-10T14:26:50.336Z", "modified": "2025-10-17T13:03:52.184Z"}, {"entity": "publication", "iuid": "de6969e0378342fcbb7457fa20c1eaaa", "links": {"self": {"href": "https://publications.scilifelab.se/publication/de6969e0378342fcbb7457fa20c1eaaa.json"}, "display": {"href": "https://publications.scilifelab.se/publication/de6969e0378342fcbb7457fa20c1eaaa"}}, "title": "Morphology and molecular mobility of plasticized lignins studied with polarization transfer solid-state NMR and SAXS", "authors": [{"family": "Henrik-Klemens", "given": "\u00c5ke", "initials": "\u00c5", "orcid": "0009-0007-1976-3285", "researcher": {"href": "https://publications.scilifelab.se/researcher/5941ad6feeb64db18edc253eeb47d016.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Bj\u00f6rn", "given": "Linnea", "initials": "L"}, {"family": "Matic", "given": "Aleksandar", "initials": "A", "orcid": "0000-0003-4414-9504", "researcher": {"href": "https://publications.scilifelab.se/researcher/74e8b2a137594fec8ac65918ccfbab94.json"}}, {"family": "Larsson", "given": "Anette", "initials": "A"}], "type": "journal-article", "published": "2025-10-00", "journal": {"title": "Polymer Testing", "issn": "0142-9418", "issn-l": null, "volume": "151", "issue": null, "pages": "108942"}, "abstract": null, "doi": "10.1016/j.polymertesting.2025.108942", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-09-10T14:22:08.316Z", "modified": "2025-10-17T13:03:52.202Z"}, {"entity": "publication", "iuid": "89a9d81b95104d2ead4db6caebd4990c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/89a9d81b95104d2ead4db6caebd4990c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/89a9d81b95104d2ead4db6caebd4990c"}}, "title": "Scalable deep learning reconstruction for accelerated multidimensional nuclear magnetic resonance spectroscopy of proteins", "authors": [{"family": "Huang", "given": "Yihui", "initials": "Y", "orcid": "0000-0002-5035-7687", "researcher": {"href": "https://publications.scilifelab.se/researcher/773bedbe71644bb3adab46fba3477c24.json"}}, {"family": "Gao", "given": "Yuncheng", "initials": "Y", "orcid": "0009-0005-8549-1789", "researcher": {"href": "https://publications.scilifelab.se/researcher/b568fae51f86472487896e51029f0c6f.json"}}, {"family": "Tu", "given": "Zhangren", "initials": "Z", "orcid": "0000-0002-0863-2454", "researcher": {"href": "https://publications.scilifelab.se/researcher/e450c06cfb6d4ff3847e5d98dc818d2b.json"}}, {"family": "Agback", "given": "Tatiana", "initials": "T", "orcid": "0000-0003-1325-6024", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ded0891ca3d4bdda4082ffa347ca37a.json"}}, {"family": "Orekhov", "given": "Vladislav", "initials": "V", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}, {"family": "Hyberts", "given": "Sven G", "initials": "SG", "orcid": "0000-0002-3169-4709", "researcher": {"href": "https://publications.scilifelab.se/researcher/5a0d5dc0f7b040f1b979312bf59a5daf.json"}}, {"family": "Wagner", "given": "Gerhard", "initials": "G", "orcid": "0000-0002-2063-4401", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab6dec04566246c28cfd076fb667f929.json"}}, {"family": "Lin", "given": "Yanqin", "initials": "Y", "orcid": "0000-0003-0596-0740", "researcher": {"href": "https://publications.scilifelab.se/researcher/92d8757206c6419c97d3e6699cc1a8d0.json"}}, {"family": "Chen", "given": "Zhong", "initials": "Z", "orcid": "0000-0002-1473-2224", "researcher": {"href": "https://publications.scilifelab.se/researcher/c95d3606af9b4826a6a298c5ddcdc01e.json"}}, {"family": "Guo", "given": "Di", "initials": "D", "orcid": "0000-0002-9910-5720", "researcher": {"href": "https://publications.scilifelab.se/researcher/0450ec43a296466d8a31387fa3bd9ea6.json"}}, {"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-8675-5820", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd0bbb61a58d4218ac29f5ec08ed3520.json"}}], "type": "journal-article", "published": "2025-09-26", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "11", "issue": "39", "issn-l": "2375-2548"}, "abstract": null, "doi": "10.1126/sciadv.adw8122", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:33.748Z", "modified": "2025-11-27T08:02:34.801Z"}, {"entity": "publication", "iuid": "0f4c20c99096436cbbe67ed86c7cdf12", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0f4c20c99096436cbbe67ed86c7cdf12.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0f4c20c99096436cbbe67ed86c7cdf12"}}, "title": "Position specific isotope analysis of diethylamine by 2H and 13C NMR - Dual nucleus analysis in forensic investigation of illegal use of chemical weapons.", "authors": [{"family": "Lindberg", "given": "Sandra", "initials": "S"}, {"family": "Sparrman", "given": "Tobias", "initials": "T"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Norlin", "given": "Rikard", "initials": "R"}], "type": "journal article", "published": "2025-09-24", "journal": {"title": "Talanta", "issn": "1873-3573", "volume": "298", "issue": "Pt A", "pages": "128912", "issn-l": null}, "abstract": "Diethylamine (DEA) is a known precursor to some of the most toxic chemical warfare agents (CWA) as both V-agents and Fourth Generation Agents (FGAs) contain the dialkylamine functionality. DEA is also a readily available commercial substance with extensive use in the chemical industry for legitimate purposes. Because of this potential dual use, it is desirable to develop methods to trace the origin of dialkylamines if they are used for illicit purposes. We herein demonstrate that it is possible to differentiate six commercial batches of DEA using position-specific isotope analysis (PSIA) by both 2H and 13C NMR. Using a high-field NMR spectrometer together with a cryogenic 2H probe, we have produced 2H-{1H} NMR data with high accuracy and precision. The PSIA by NMR results show that the intramolecular 2H ratios of all six DEAs are significantly different while two of the six DEAs have unique 13C ratios. Further, the intramolecular isotopic variations can be used to link the DEAs to different suppliers. The two nuclei separately contribute to isotopic profiles of the DEAs. However, combining the two techniques provides a higher-resolved isotopic profile that can differentiate all DEAs and thus be useful in forensic investigations of illegal use of chemical weapons.", "doi": "10.1016/j.talanta.2025.128912", "pmid": "41022010", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0039-9140(25)01403-1"}], "notes": [], "created": "2025-11-25T19:19:53.213Z", "modified": "2025-11-25T19:19:53.228Z"}, {"entity": "publication", "iuid": "7dde054c9c0243a18bbb34e6abd3167f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7dde054c9c0243a18bbb34e6abd3167f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7dde054c9c0243a18bbb34e6abd3167f"}}, "title": "CRISPR-Cas9 targeting of G-Quadruplex DNA in ADH1 promoter highlights its role in transcriptome and metabolome regulation.", "authors": [{"family": "Obi", "given": "Ikenna", "initials": "I", "orcid": "0000-0003-0364-8964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e46c65e7b0e540b0a7c225d54c1502d7.json"}}, {"family": "Sengupta", "given": "Pallabi", "initials": "P", "orcid": "0000-0002-1413-9412", "researcher": {"href": "https://publications.scilifelab.se/researcher/851c95f648f242e0ba67202279725796.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2025-09-05", "journal": {"title": "Nucleic Acids Res.", "issn": "1362-4962", "volume": "53", "issue": "17", "issn-l": "0305-1048"}, "abstract": "G-quadruplex (G4) structures are critical regulators of gene expression, yet the role of an individual G4 within its native chromatin remains underexplored, especially outside human systems. Here, we used CRISPR-Cas9 to introduce guanine-to-thymine mutations at a G4-forming motif within the adh1+ promoter in yeast Schizosaccharomyces pombe, creating two mutant strains: one with G4-only mutations and another with both G4 and TATA-box mutations. Chromatin immunoprecipitation using BG4 antibody confirmed reduced G4 enrichment in both mutants, validating G4 structure formation in the wild-type chromatin. Detailed characterizations demonstrated that the G4 mutations alter its dynamics without fully preventing its formation. These mutations significantly reduce adh1 transcript levels, with G4 TATA-box mutant causing the strongest transcriptional suppression. This indicates a positive regulatory role for the G4 structure in transcription. Furthermore, both mutants displayed altered transcriptomic profiles, particularly impacting the oxidoreductase pathway. Metabolomic analyses by mass spectrometry further highlighted substantial disruptions in NAD+/NADH metabolism, a key energy reservoir for metabolic regulation. These results highlight that tuning G4 dynamics, without abolishing the structure, can still profoundly affect gene expression and metabolism, unlike prior studies on the human MYC promoter that disrupted G4 formation. This represents the first such finding in yeast.", "doi": "10.1093/nar/gkaf853", "pmid": "40966507", "labels": {"Swedish Metabolomics Centre": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12448892"}, {"db": "pii", "key": "8252031"}], "notes": [], "created": "2025-11-18T12:14:00.787Z", "modified": "2025-11-27T12:55:10.572Z"}, {"entity": "publication", "iuid": "e3c4916f5c6c4103a058b9d484952882", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e3c4916f5c6c4103a058b9d484952882.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e3c4916f5c6c4103a058b9d484952882"}}, "title": "Structural and biochemical basis for activity of Aspergillus nidulans \u03b1-1,3-glucanases from glycoside hydrolase family 71", "authors": [{"family": "Mazurkewich", "given": "Scott", "initials": "S", "orcid": "0000-0002-9238-0615", "researcher": {"href": "https://publications.scilifelab.se/researcher/39a1e4f9d3a74121937087f8875a975a.json"}}, {"family": "Wid\u00e9n", "given": "Tove", "initials": "T", "orcid": "0009-0001-6830-9608", "researcher": {"href": "https://publications.scilifelab.se/researcher/2cc9e7875b5a43f7b41f9b95a65d9634.json"}}, {"family": "Karlsson", "given": "Hampus", "initials": "H"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Ramamohan", "given": "Poornima", "initials": "P"}, {"family": "Wohlert", "given": "Jakob", "initials": "J"}, {"family": "Br\u00e4nd\u00e9n", "given": "Gisela", "initials": "G", "orcid": "0000-0001-5615-7187", "researcher": {"href": "https://publications.scilifelab.se/researcher/d0bd1188c26448398026757fef34469f.json"}}, {"family": "Larsbrink", "given": "Johan", "initials": "J", "orcid": "0000-0001-8386-2914", "researcher": {"href": "https://publications.scilifelab.se/researcher/99badc395dbc46d1a43ae5c3d39fd8aa.json"}}], "type": "journal-article", "published": "2025-08-28", "journal": {"title": "Commun Biol", "issn": "2399-3642", "volume": "8", "issue": "1", "issn-l": "2399-3642"}, "abstract": null, "doi": "10.1038/s42003-025-08696-3", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:25.939Z", "modified": "2025-11-27T08:05:26.165Z"}, {"entity": "publication", "iuid": "73f861c471b841a1a1c4d70d50d7cc4c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/73f861c471b841a1a1c4d70d50d7cc4c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/73f861c471b841a1a1c4d70d50d7cc4c"}}, "title": "Decoupling processability of callose enriched aspen wood: the study of extractability of lignin and carbohydrates during autohydrolysis and kraft pulping", "authors": [{"family": "Kozlowski", "given": "Aleksandra Maria", "initials": "AM", "orcid": "0000-0002-3053-9854", "researcher": {"href": "https://publications.scilifelab.se/researcher/2617d05858a44b4f808fd59cd1d5c520.json"}}, {"family": "Bourdon", "given": "Matthieu", "initials": "M"}, {"family": "Helariutta", "given": "Yrj\u00f6", "initials": "Y"}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal-article", "published": "2025-08-26", "journal": {"issn": "0018-3830", "volume": "79", "issue": "8", "pages": "359-371", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2025-0004", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:16.825Z", "modified": "2025-11-27T08:06:16.882Z"}, {"entity": "publication", "iuid": "ce4033f0d9fc495bb5eaed500136d045", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce4033f0d9fc495bb5eaed500136d045.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce4033f0d9fc495bb5eaed500136d045"}}, "title": "Glucuronoyl Esterase Expressed in Aspen Xylem Affects \u03b3-Ester Linkages Between Lignin and Glucuronoxylan Reducing Recalcitrance and Accelerating Growth.", "authors": [{"family": "Derba-Maceluch", "given": "Marta", "initials": "M", "orcid": "0000-0002-8034-3630", "researcher": {"href": "https://publications.scilifelab.se/researcher/a5be452cef9048e19a08fa8043b74329.json"}}, {"family": "Garc\u00eda Roma\u00f1ach", "given": "Laura", "initials": "L", "orcid": "0000-0003-1188-5193", "researcher": {"href": "https://publications.scilifelab.se/researcher/b0a86fa91e6745e0ac048cf33e1ecda5.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Mitra", "given": "Madhusree", "initials": "M", "orcid": "0000-0002-8653-8770", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c1827f45c7f4853888f15d857b7e414.json"}}, {"family": "Donev", "given": "Evgeniy N", "initials": "EN", "orcid": "0000-0002-7279-0481", "researcher": {"href": "https://publications.scilifelab.se/researcher/26467c84e2664b4980a4ed04335860ad.json"}}, {"family": "Urbancsok", "given": "J\u00e1nos", "initials": "J", "orcid": "0000-0003-3237-6806", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab6f0e25417543f49060959d3af92967.json"}}, {"family": "Yassin", "given": "Zakiya", "initials": "Z", "orcid": "0000-0001-6878-3361", "researcher": {"href": "https://publications.scilifelab.se/researcher/53cd7ddc17274c0c9eabb07ae4e6c8e0.json"}}, {"family": "Gandla", "given": "Madhavi L", "initials": "ML", "orcid": "0000-0003-2798-6298", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1e32323239243999cbb5f1dcc06279a.json"}}, {"family": "Sivan", "given": "Pramod", "initials": "P", "orcid": "0000-0001-5297-2221", "researcher": {"href": "https://publications.scilifelab.se/researcher/3bed5958298d4ca08df06860c94a3878.json"}}, {"family": "\u0160imura", "given": "Jan", "initials": "J", "orcid": "0000-0002-1567-2278", "researcher": {"href": "https://publications.scilifelab.se/researcher/ac1674ad68434ab19f17056e7824c932.json"}}, {"family": "Scheepers", "given": "Gerhard", "initials": "G", "orcid": "0000-0002-5630-1377", "researcher": {"href": "https://publications.scilifelab.se/researcher/60a566216ee146d1bba50d7f8779a6f8.json"}}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Vilaplana", "given": "Francisco", "initials": "F", "orcid": "0000-0003-3572-7798", "researcher": {"href": "https://publications.scilifelab.se/researcher/2ee4f3eaece8487fb5cb34ce6cfbbcbf.json"}}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ", "orcid": "0000-0001-6817-1031", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9bf45f4790e4360b19ec021469cfad2.json"}}], "type": "journal article", "published": "2025-08-17", "journal": {"title": "Plant Biotechnol. J.", "issn": "1467-7652", "issn-l": "1467-7644"}, "abstract": "Wood is the most abundant renewable natural resource composed of different polysaccharides and lignin, but its utilisation is hampered by intermolecular linkages between these components forming lignin-carbohydrate complexes (LCCs) causing recalcitrance. The links between glucuronoxylan and the \u03b3-C of lignin (\u03b3-ester linkages) are thought to contribute to one-third of LCCs, but direct evidence for their natural occurrence and their role in recalcitrance has been scarce so far. To address these issues, Phanerochaete carnosa glucuronoyl esterase (PcGCE), hydrolysing \u03b3-ester linkages, was expressed in cell walls of developing wood in hybrid aspen (Populus tremula L. \u00d7 tremuloides Michx.). The enzyme reduced HSQC 2D NMR signals corresponding to the \u03b3-esters and xylan in dioxane-extracted LCCs without altering glucuronoxylan content or structure. This increased acid solubility of lignin and lignin content. Reduced wood recalcitrance was shown by increased sugar yields and glucose production rates (by approx. 20%) in saccharification without pretreatment and increased xylan extractability by subcritical water (by approx. 70%). Moreover, trees expressing PcGCE exhibited greater primary and secondary growth. Transcriptomics and metabolomics analyses in developing wood suggested that growth could have been induced by a higher transcription of SMR2 and RPOTmp, which was likely triggered by the secondary cell wall integrity signalling. The results provide evidence for the natural existence of LCC \u03b3-esters and their significant contribution to lignocellulose recalcitrance. Furthermore, they show that reducing \u03b3-ester linkages could increase plant productivity.", "doi": "10.1111/pbi.70301", "pmid": "40819283", "labels": {"Swedish NMR Centre": "Collaborative", "Swedish Metabolomics Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-09-10T14:26:46.012Z", "modified": "2025-11-18T12:07:29.246Z"}, {"entity": "publication", "iuid": "9b2a4c60a4bc4b7ba65120b1198c46a0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9b2a4c60a4bc4b7ba65120b1198c46a0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9b2a4c60a4bc4b7ba65120b1198c46a0"}}, "title": "Sustainable production of exopolysaccharides from quinoa stalk hydrolysates using halotolerant Bacillus swezeyi: fermentation kinetics and product characterization", "authors": [{"family": "Miranda", "given": "Diego A", "initials": "DA"}, {"family": "Carrasco", "given": "Cristhian", "initials": "C"}, {"family": "Romero\u2010Soto", "given": "Luis", "initials": "L"}, {"family": "Lundqvist", "given": "Jenny", "initials": "J"}, {"family": "Sundman", "given": "Ola", "initials": "O"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A"}, {"family": "Brostr\u00f6m", "given": "Markus", "initials": "M"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C", "orcid": "0000-0002-4258-0512", "researcher": {"href": "https://publications.scilifelab.se/researcher/7300805a6af44b9687438bb882be7e71.json"}}], "type": "journal-article", "published": "2025-07-21", "journal": {"title": "Biofuels Bioprod Bioref", "issn": "1932-104X", "issn-l": null}, "abstract": null, "doi": "10.1002/bbb.70021", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-09-10T14:26:43.175Z", "modified": "2025-10-17T13:03:52.260Z"}, {"entity": "publication", "iuid": "e581c7c77c5240b2877e994a10432e7d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e581c7c77c5240b2877e994a10432e7d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e581c7c77c5240b2877e994a10432e7d"}}, "title": "Refolding of the Deinococcus Radiodurans phytochrome photosensory module and an extended backbone resonance assignment by solution NMR", "authors": [{"family": "Vrhovac", "given": "Lidija S", "initials": "LS"}, {"family": "Levkovets", "given": "Maria", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav Y", "initials": "VY"}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S", "orcid": "0000-0002-6961-8015", "researcher": {"href": "https://publications.scilifelab.se/researcher/3f1519bb234b43c6a13833b04e6720b8.json"}}], "type": "journal-article", "published": "2025-07-00", "journal": {"title": "Protein Expression and Purification", "issn": "1046-5928", "volume": "231", "pages": "106699", "issn-l": null}, "abstract": null, "doi": "10.1016/j.pep.2025.106699", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:01:41.229Z", "modified": "2025-11-27T08:01:41.319Z"}, {"entity": "publication", "iuid": "86407d846e3944b5a9f63453e0d17e22", "links": {"self": {"href": "https://publications.scilifelab.se/publication/86407d846e3944b5a9f63453e0d17e22.json"}, "display": {"href": "https://publications.scilifelab.se/publication/86407d846e3944b5a9f63453e0d17e22"}}, "title": "Position-Specific Substitution in Cellulose Ethers Studied by DNP Enhanced Solid-State NMR Spectroscopy.", "authors": [{"family": "Karlsson", "given": "Hampus", "initials": "H"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Karlson", "given": "Leif", "initials": "L"}, {"family": "Wassenius", "given": "Helena", "initials": "H"}, {"family": "Iselau", "given": "Frida", "initials": "F"}, {"family": "Schantz", "given": "Staffan", "initials": "S", "orcid": "0000-0002-0136-4856", "researcher": {"href": "https://publications.scilifelab.se/researcher/d80e21a364f4412db2e0b837853e870c.json"}}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}], "type": "journal article", "published": "2025-07-00", "journal": {"title": "Magn Reson Chem", "issn": "0749-1581", "volume": "63", "issue": "8", "pages": "560-568", "issn-l": null}, "abstract": "Ethyl hydroxyethyl cellulose (EHEC) and methyl ethyl hydroxyethyl cellulose (MEHEC) are hydrophilic cellulose ethers commonly employed as rheology modifiers in diverse industrial applications. The performance of these polymers, and their resistance to degradation by various cellulase enzymes, depends on their intricate molecular structure. Distribution of the etherifying groups, within the anhydroglucose units and along the polymer chain, is the key property to control. However, characterizing such structural properties is challenging, necessitating the development of novel analysis methods. In this study, we demonstrate the application of solid-state nuclear magnetic resonance (NMR) spectroscopy, enhanced by dynamic nuclear polarization (DNP), for this purpose. We prove that the hydrophilic EHEC and MEHEC samples are homogenously swelled in D2O/H2O-based radical solutions, a necessity to ensure uniform DNP enhancement throughout the material. And we illustrate how the high sensitivity enhancements obtained can be used to perform selective, J-coupling-based C1 to C2 transfer experiments to measure the fraction of substituted C2 positions in these cellulose ethers. Moreover, with further refinement, the methodology outlined in this work holds promise for elucidating C3-specific substitution patterns.", "doi": "10.1002/mrc.5535", "pmid": "40404341", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC12223920"}], "notes": [], "created": "2025-11-27T08:01:55.917Z", "modified": "2025-11-27T13:37:28.616Z"}, {"entity": "publication", "iuid": "a766e9c08ee74573bed64d1b46c492de", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a766e9c08ee74573bed64d1b46c492de.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a766e9c08ee74573bed64d1b46c492de"}}, "title": "Synthesis and Evaluation of Pseudo glucosinolates Releasing Isothiocyanates in the Presence of Azoreductases", "authors": [{"family": "Chakrabarti", "given": "Aishi", "initials": "A", "orcid": "0009-0002-9704-0801", "researcher": {"href": "https://publications.scilifelab.se/researcher/74cbfb341f864b898bade9ee188639fe.json"}}, {"family": "Ganskow", "given": "Charity S G", "initials": "CSG", "orcid": "0000-0001-9779-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/4c8663ca640e444ebf466126f4f0a592.json"}}, {"family": "Kagho", "given": "Mervic D", "initials": "MD", "orcid": "0000-0003-3714-7738", "researcher": {"href": "https://publications.scilifelab.se/researcher/e0d7812a50e942f09ec2df8bb7d6e287.json"}}, {"family": "Jimidar", "given": "Claire C", "initials": "CC", "orcid": "0000-0002-2737-4374", "researcher": {"href": "https://publications.scilifelab.se/researcher/4edac4d70ce44a14b5fe8d79ddfa0eb0.json"}}, {"family": "Wiese", "given": "Lorenz", "initials": "L", "orcid": "0009-0002-1416-6231", "researcher": {"href": "https://publications.scilifelab.se/researcher/4182ca8b2ddf4d80a64df37d22e8b3a4.json"}}, {"family": "Beyazit", "given": "Neslihan", "initials": "N", "orcid": "0000-0002-5722-2400", "researcher": {"href": "https://publications.scilifelab.se/researcher/3ce21988b7734695ab1e80388c61faff.json"}}, {"family": "Beutling", "given": "Ulrike", "initials": "U"}, {"family": "Seeger", "given": "Margarita", "initials": "M", "orcid": "0000-0002-5609-6844", "researcher": {"href": "https://publications.scilifelab.se/researcher/d60b0512cc8647f68b9cf92db167fdca.json"}}, {"family": "Smits", "given": "Silvana", "initials": "S", "orcid": "0009-0006-0818-9006", "researcher": {"href": "https://publications.scilifelab.se/researcher/eaa8fcc8ec794afa81c08f7517ba7fa5.json"}}, {"family": "Nystr\u00f6m", "given": "Stella", "initials": "S"}, {"family": "Farewell", "given": "Anne", "initials": "A", "orcid": "0000-0002-0841-4908", "researcher": {"href": "https://publications.scilifelab.se/researcher/a3e0018041984a31b07fe5e75bf9a03b.json"}}, {"family": "Schallmey", "given": "Anett", "initials": "A", "orcid": "0000-0002-6670-0574", "researcher": {"href": "https://publications.scilifelab.se/researcher/4401c83d548c4946a13cbbfc80bc5aa5.json"}}, {"family": "Br\u00f6nstrup", "given": "Mark", "initials": "M", "orcid": "0000-0002-8971-7045", "researcher": {"href": "https://publications.scilifelab.se/researcher/e1a6de4f8ba24330be8a7007aba5eab0.json"}}, {"family": "Klahn", "given": "Philipp", "initials": "P", "orcid": "0000-0003-4713-2345", "researcher": {"href": "https://publications.scilifelab.se/researcher/7c6f067dc85a4e12b3593401e34e36d6.json"}}], "type": "journal-article", "published": "2025-06-16", "journal": {"title": "ChemBioChem", "issn": "1439-4227", "volume": "26", "issue": "12", "issn-l": null}, "abstract": null, "doi": "10.1002/cbic.202500152", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:32.788Z", "modified": "2025-11-27T08:06:33.054Z"}, {"entity": "publication", "iuid": "ce713a21963c48ea9389dc8b6dbfa37f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce713a21963c48ea9389dc8b6dbfa37f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce713a21963c48ea9389dc8b6dbfa37f"}}, "title": "Melamine-Based Molecularly Imprinted Monoliths Targeting Glyphosate in Aqueous Media: Synthesis and Binding Mechanism Elucidation.", "authors": [{"family": "Huynh", "given": "Chau Minh", "initials": "CM"}, {"family": "Luong", "given": "N Tan", "initials": "NT"}, {"family": "Nguyen", "given": "Trung", "initials": "T"}, {"family": "Dinh", "given": "Ngoc Phuoc", "initials": "NP"}, {"family": "Boily", "given": "Jean-Fran\u00e7ois", "initials": "JF", "orcid": "0000-0003-4954-6461", "researcher": {"href": "https://publications.scilifelab.se/researcher/0a8cc96018014a97a0ab7e99b4fc0eb5.json"}}, {"family": "Irgum", "given": "Knut", "initials": "K", "orcid": "0000-0003-3457-7564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a53af6b9ed8a45748869319a088b15bf.json"}}], "type": "journal article", "published": "2025-06-10", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "10", "issue": "22", "pages": "22412-22425", "issn-l": "2470-1343"}, "abstract": "Cross-linked melamine imprinted monoliths targeting glyphosate were synthesized using 4-phosphonobutanoic acid (PBA) and N-(phosphonomethyl)-iminodiacetic acid (PMIDA) as templates. The binding capacities, evaluated in an aqueous medium, showed that both PMIDA and PBA promoted selective binding sites with imprinting factors of 2.5 and 1.7, respectively. Despite a relatively low imprinting factor, the polymer imprinted with PMIDA showed a noticeably higher binding efficiency in the presence of sodium chloride compared to the nonimprinted reference, demonstrating an ability to selectively target the desired analytes in real sample matrices. Spectroscopic investigations using Fourier transform infrared and 1H nuclear magnetic resonance spectroscopy revealed the formation of \"memory pockets\" for glyphosate molecules in the imprinted melamine-formaldehyde scaffold promoted by simultaneous contributions from (i) hydrogen bonding with N-H/O-H moieties and (ii) electrostatic interaction toward the triazine ring.", "doi": "10.1021/acsomega.4c06690", "pmid": "40521448", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12163837"}], "notes": [], "created": "2025-09-10T14:22:11.304Z", "modified": "2025-10-17T13:03:52.271Z"}, {"entity": "publication", "iuid": "12e31be46bf649a1be2593342dedea99", "links": {"self": {"href": "https://publications.scilifelab.se/publication/12e31be46bf649a1be2593342dedea99.json"}, "display": {"href": "https://publications.scilifelab.se/publication/12e31be46bf649a1be2593342dedea99"}}, "title": "An optimised Bcl\u20103 inhibitor for melanoma treatment", "authors": [{"family": "Saamarthy", "given": "Karunakar", "initials": "K"}, {"family": "Daams", "given": "Ren\u00e9e", "initials": "R"}, {"family": "Sime", "given": "Wondossen", "initials": "W"}, {"family": "Persson", "given": "Cecilia", "initials": "C"}, {"family": "Chygorin", "given": "Eduard", "initials": "E"}, {"family": "Ahlqvist", "given": "Kristofer", "initials": "K"}, {"family": "Evans\u2010Axelsson", "given": "Susan", "initials": "S"}, {"family": "Strand", "given": "Daniel", "initials": "D"}, {"family": "Massoumi", "given": "Ramin", "initials": "R"}], "type": "journal-article", "published": "2025-06-00", "journal": {"title": "British Journal of Pharmacology", "issn": "0007-1188", "volume": "182", "issue": "11", "pages": "2426-2446", "issn-l": null}, "abstract": null, "doi": "10.1111/bph.17467", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:01:50.285Z", "modified": "2025-11-27T08:01:50.306Z"}, {"entity": "publication", "iuid": "78b0c63fefe94913bcd52fec8d95d8db", "links": {"self": {"href": "https://publications.scilifelab.se/publication/78b0c63fefe94913bcd52fec8d95d8db.json"}, "display": {"href": "https://publications.scilifelab.se/publication/78b0c63fefe94913bcd52fec8d95d8db"}}, "title": "A randomized controlled cross-over trial of differences in acute effects on serum metabolites from isocaloric meals based on red meat, fatty fish, or soy protein.", "authors": [{"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L", "orcid": "0000-0002-1612-1697", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9d45c7e27274cab907ffd3bc92ccfaf.json"}}, {"family": "Gjertsson", "given": "Inger", "initials": "I", "orcid": "0000-0002-9301-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/56e95592e89f43cba8eb30bd32da1cc8.json"}}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}], "type": "journal article", "published": "2025-05-26", "journal": {"title": "Eur J Nutr", "issn": "1436-6207", "volume": "64", "issue": "5", "pages": "187", "issn-l": null}, "abstract": "Reducing red meat intake in the Western diet is beneficial for health and the environment. However, red meat is nutrient-rich, so understanding the impact of substituting it with other protein sources such as fish or plant-based proteins is essential, especially for vulnerable groups like the elderly and those with chronic diseases. The purpose of this study was to study the postprandial response in serum metabolites in women with Rheumatoid Arthritis (RA) after intake of red meat, fatty fish, and soy protein.\n\nWomen with RA (n = 24) consumed isocaloric meals that included burgers made from either red meat, fatty fish, or soy protein in a crossover design. Blood samples were taken in fasting state before the meal (0 h) and at intervals up to 5 h after eating. Nuclear Magnetic Resonance (NMR) analysis quantified serum metabolites, and multivariate models and univariate statistics were applied to compare postprandial metabolite changes across protein sources.\n\nPostprandial metabolite patterns varied significantly by protein type. The fatty fish meal led to a faster and higher increase in metabolites, including creatinine, isoleucine, valine, and trimethylamine N-oxide, compared to red meat. Unidentified lipids also differed. However, metabolite patterns after soy protein were similar to those after red meat.\n\nThis postprandial crossover trial found that intake of fatty fish lead to a quicker and more pronounced increase in key blood concentrations of metabolites compared to red meat. However, metabolite profiles in serum based on NMR-analysis were similar after intake of soy protein compared to red meat.\n\nThe PIRA (Postprandial Inflammation in Rheumatoid Arthritis) trial is Registered at Clinicaltrials.gov (NCT04247009).", "doi": "10.1007/s00394-025-03710-0", "pmid": "40418340", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC12106552"}, {"db": "pii", "key": "10.1007/s00394-025-03710-0"}, {"db": "ClinicalTrials.gov", "key": "NCT04247009"}], "notes": [], "created": "2025-11-27T08:05:28.633Z", "modified": "2025-11-27T08:05:28.716Z"}, {"entity": "publication", "iuid": "d7319dfddc184dd8b18c231f0797e622", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d7319dfddc184dd8b18c231f0797e622.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d7319dfddc184dd8b18c231f0797e622"}}, "title": "Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist", "authors": [{"family": "Torodii", "given": "Daria", "initials": "D", "orcid": "0000-0002-5436-9503", "researcher": {"href": "https://publications.scilifelab.se/researcher/39e7638bc1224e9bbeecae7cc64c482f.json"}}, {"family": "Cordova", "given": "Manuel", "initials": "M"}, {"family": "Holmes", "given": "Jacob B", "initials": "JB"}, {"family": "Moutzouri", "given": "Pinelopi", "initials": "P"}, {"family": "Casalini", "given": "Tommaso", "initials": "T", "orcid": "0000-0002-8808-9868", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ea0d278cfa74f3787ab03aae9241cbc.json"}}, {"family": "Nilsson Lill", "given": "Sten O", "initials": "SO"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Knee", "given": "Christopher S", "initials": "CS"}, {"family": "Svensk Ankarberg", "given": "Anna", "initials": "A"}, {"family": "Putra", "given": "Okky Dwichandra", "initials": "OD", "orcid": "0000-0002-6968-1858", "researcher": {"href": "https://publications.scilifelab.se/researcher/6f22d226c3664a9f81990d2a235e0e76.json"}}, {"family": "Schantz", "given": "Staffan", "initials": "S"}, {"family": "Emsley", "given": "Lyndon", "initials": "L", "orcid": "0000-0003-1360-2572", "researcher": {"href": "https://publications.scilifelab.se/researcher/d035a7c9c3c34fbda5feaa334a550910.json"}}], "type": "journal-article", "published": "2025-05-21", "journal": {"title": "J. Am. Chem. Soc.", "issn": "0002-7863", "volume": "147", "issue": "20", "pages": "17077-17087", "issn-l": null}, "abstract": null, "doi": "10.1021/jacs.5c01925", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:01:44.418Z", "modified": "2025-11-27T08:01:44.824Z"}, {"entity": "publication", "iuid": "a16c14ee516a4891a8c7c2d6db78faf4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a16c14ee516a4891a8c7c2d6db78faf4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a16c14ee516a4891a8c7c2d6db78faf4"}}, "title": "Metabolomic-genomic prediction realizes small increases in accuracy of estimated breeding values for daily gain in pigs", "authors": [{"family": "Guo", "given": "Xiangyu", "initials": "X", "orcid": "0000-0001-7354-1519", "researcher": {"href": "https://publications.scilifelab.se/researcher/eb71f9a793c449f1a85d7f9717777017.json"}}, {"family": "Sarup", "given": "Pernille", "initials": "P"}, {"family": "Bay Nord", "given": "Anders", "initials": "A"}, {"family": "Henryon", "given": "Mark", "initials": "M"}, {"family": "Ostersen", "given": "Tage", "initials": "T"}, {"family": "Christensen", "given": "Ole F", "initials": "OF"}], "type": "journal-article", "published": "2025-05-21", "journal": {"title": "Genet. Sel. Evol.", "issn": "1297-9686", "volume": "57", "issue": "1", "issn-l": "0999-193X"}, "abstract": null, "doi": "10.1186/s12711-025-00972-4", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:37.683Z", "modified": "2025-11-27T08:02:37.805Z"}, {"entity": "publication", "iuid": "313624c3b36d4a3d8322a45a9a99729e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/313624c3b36d4a3d8322a45a9a99729e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/313624c3b36d4a3d8322a45a9a99729e"}}, "title": "Open-flask, ambient temperature direct arylation synthesis of mixed ionic-electronic conductors", "authors": [{"family": "Kimpel", "given": "Joost", "initials": "J", "orcid": "0000-0002-3576-6132", "researcher": {"href": "https://publications.scilifelab.se/researcher/9c64c9e6e6c84e848cde84461fb55d24.json"}}, {"family": "Kim", "given": "Youngseok", "initials": "Y", "orcid": "0000-0002-9584-821X", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4046f508d954f36a6c938aa94a454ca.json"}}, {"family": "Schomaker", "given": "Hannes", "initials": "H"}, {"family": "Hinojosa", "given": "Diego R", "initials": "DR", "orcid": "0000-0002-4849-2062", "researcher": {"href": "https://publications.scilifelab.se/researcher/d2bafd0c86f44253856168aedff62ca2.json"}}, {"family": "Asatryan", "given": "Jesika", "initials": "J", "orcid": "0000-0002-8504-1332", "researcher": {"href": "https://publications.scilifelab.se/researcher/cf89c915fd474fe1937f91d6042e0a08.json"}}, {"family": "Mart\u00edn", "given": "Jaime", "initials": "J"}, {"family": "Kroon", "given": "Renee", "initials": "R", "orcid": "0000-0001-8053-4288", "researcher": {"href": "https://publications.scilifelab.se/researcher/26f7dc50e9284f87ad913e893f14e69e.json"}}, {"family": "Sommer", "given": "Michael", "initials": "M", "orcid": "0000-0002-2377-5998", "researcher": {"href": "https://publications.scilifelab.se/researcher/5c0656ed9bca4ea28c9810b08ee61d64.json"}}, {"family": "M\u00fcller", "given": "Christian", "initials": "C", "orcid": "0000-0001-7859-7909", "researcher": {"href": "https://publications.scilifelab.se/researcher/7fc06198eb0c4a3eb17d052d8ef124ae.json"}}], "type": "journal-article", "published": "2025-05-09", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "11", "issue": "19", "issn-l": "2375-2548"}, "abstract": null, "doi": "10.1126/sciadv.adv8168", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:19.926Z", "modified": "2025-11-27T08:06:20.867Z"}, {"entity": "publication", "iuid": "91178b96e4634225bca3796acbab2508", "links": {"self": {"href": "https://publications.scilifelab.se/publication/91178b96e4634225bca3796acbab2508.json"}, "display": {"href": "https://publications.scilifelab.se/publication/91178b96e4634225bca3796acbab2508"}}, "title": "Maintaining the Integral Membrane Proteome: Revisiting the Functional Repertoire of Integral Membrane Proteases", "authors": [{"family": "Freml\u00e9n", "given": "Hannah", "initials": "H"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}], "type": "journal-article", "published": "2025-05-05", "journal": {"title": "ChemBioChem", "issn": "1439-4227", "volume": "26", "issue": "9", "issn-l": null}, "abstract": null, "doi": "10.1002/cbic.202500048", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:02:41.576Z", "modified": "2025-11-27T08:02:41.649Z"}, {"entity": "publication", "iuid": "199651cd602343e0a5e4219bf69d29f4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/199651cd602343e0a5e4219bf69d29f4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/199651cd602343e0a5e4219bf69d29f4"}}, "title": "Structural Battery Electrolytes Based on a Cross\u2010Linked Methacrylate Polymer and a Protic Ionic Liquid: Is There an Optimal Composition?", "authors": [{"family": "Abdou", "given": "Nicole", "initials": "N", "orcid": "0009-0003-0907-7725", "researcher": {"href": "https://publications.scilifelab.se/researcher/1f1406e1686740939cad716c9ab894d9.json"}}, {"family": "Pipertzis", "given": "Achilleas", "initials": "A", "orcid": "0009-0001-8569-6670", "researcher": {"href": "https://publications.scilifelab.se/researcher/736fa3a4a56e47de983e9c5d7cc8267c.json"}}, {"family": "Chaudhary", "given": "Richa", "initials": "R", "orcid": "0000-0002-9960-5266", "researcher": {"href": "https://publications.scilifelab.se/researcher/8fe64181638445d19813568ad0112d9c.json"}}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Xu", "given": "Johanna", "initials": "J", "orcid": "0000-0003-3186-9561", "researcher": {"href": "https://publications.scilifelab.se/researcher/ccc837268c2a4c7794f29fa1838d64bb.json"}}, {"family": "Asp", "given": "Leif E", "initials": "LE", "orcid": "0000-0003-0630-2037", "researcher": {"href": "https://publications.scilifelab.se/researcher/fddb1f9141c44becbd2f2515f98a1b0d.json"}}, {"family": "Swenson", "given": "Jan", "initials": "J", "orcid": "0000-0001-5640-4766", "researcher": {"href": "https://publications.scilifelab.se/researcher/20791829da1540ed9327857790d65940.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal-article", "published": "2025-05-00", "journal": {"title": "Adv Energy and Sustain Res", "issn": "2699-9412", "volume": "6", "issue": "5", "issn-l": null}, "abstract": null, "doi": "10.1002/aesr.202500013", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:38.147Z", "modified": "2025-11-27T08:06:38.438Z"}, {"entity": "publication", "iuid": "81e743c1db534da7b81add01457132f5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/81e743c1db534da7b81add01457132f5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/81e743c1db534da7b81add01457132f5"}}, "title": "Choline levels in the pregenual anterior cingulate cortex associated with unpleasant pain experience and anxiety.", "authors": [{"family": "Hudhud", "given": "Lina", "initials": "L"}, {"family": "Hauksson", "given": "J\u00f3n", "initials": "J"}, {"family": "Haney", "given": "Michael", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T"}, {"family": "Eriksson", "given": "Johan", "initials": "J"}, {"family": "Lindgren", "given": "Lenita", "initials": "L"}], "type": "journal article", "published": "2025-04-15", "journal": {"title": "Neuroimage", "issn": "1095-9572", "volume": "310", "pages": "121153", "issn-l": "1053-8119"}, "abstract": "In vivo proton magnetic resonance spectroscopy is a non-invasive technique used to measure biochemical molecules such as choline, glutamate, glutamine, and \u03b3-Aminobutyric acid (GABA), many of which are relevant to anxiety and pain. However, the relationship between these neurotransmitters/metabolites and their implications for anxiety and subjective experience of pain is not yet fully understood. The objective of this cross-sectional study was to investigate the association between anxiety and pain ratings with levels of total choline, glutamate and GABA in brain regions known to be involved in anxiety and emotional experience of pain, specifically pregenual anterior cingulate cortex (pgACC) and dorsal anterior cingulate cortex (dACC). The levels of the neurotransmitters/metabolites were measured using GABA-edited Mescher-Garwood PRESS for GABA measurements, with the OFF-sequence measurements for total choline (tCho) and Glx (combined glutamate + glutamine). The total choline (tCho) signal in our analysis included glycerophosphocholine (GPC) and phosphocholine (PC), which is consistent with standard practices in MRS studies. This approach ensures a robust estimation of tCho concentrations across participants. The study collected data from 38 participants (17 males and 21 females). The analysis revealed a significant correlation between anxiety ratings before a standardized pain provocation and the rated pain unpleasantness during the pain provocation. tCho correlated negatively with these parameters in pgACC. A linear regression analysis indicated that tCho levels in pgACC have a significant negative association with anxiety and perceived pain when controlling for age, depressive symptoms, and alcohol and tobacco intake. We also found that sex significantly moderates the relationship between pgACC choline levels and pain unpleasantness. The study suggests that levels of choline, an essential precursor of acetylcholine, are associated with anxiety and perceived pain. These levels may influence how Glx and GABA contribute to affective pain experiences by modulating the balance between excitatory and inhibitory signals. However, future research is needed to identify the mechanisms involved. Furthermore, the study indicates that sex is a significant factor in this relationship, with lower choline levels being associated with higher pain ratings in females but not in males. This highlights the significance of addressing sex as a biological factor in pain research to better understand the different responses to treatments and to facilitate the development of more effective interventions in the future.", "doi": "10.1016/j.neuroimage.2025.121153", "pmid": "40101868", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S1053-8119(25)00155-7"}], "notes": [], "created": "2025-06-11T13:33:14.831Z", "modified": "2025-10-17T13:03:52.281Z"}, {"entity": "publication", "iuid": "b41a066fba2b43eebb34302ff802267c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b41a066fba2b43eebb34302ff802267c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b41a066fba2b43eebb34302ff802267c"}}, "title": "Inflammatory and lipemic response to red meat intake in women with and without Rheumatoid Arthritis: a single meal study within a randomized controlled trial", "authors": [{"family": "S\u00e4llstr\u00f6m", "given": "Torsten", "initials": "T", "orcid": "0009-0001-4818-2531", "researcher": {"href": "https://publications.scilifelab.se/researcher/29042005e6f9498f81cef90894434bcf.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L", "orcid": "0000-0002-1612-1697", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9d45c7e27274cab907ffd3bc92ccfaf.json"}}, {"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "Gjertsson", "given": "Inger", "initials": "I", "orcid": "0000-0002-9301-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/56e95592e89f43cba8eb30bd32da1cc8.json"}}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}], "type": "journal-article", "published": "2025-04-11", "journal": {"title": "BMC Nutr", "issn": "2055-0928", "volume": "11", "issue": "1", "issn-l": null}, "abstract": null, "doi": "10.1186/s40795-025-01055-9", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:15.808Z", "modified": "2025-11-27T08:05:15.982Z"}, {"entity": "publication", "iuid": "9131502607dc43228aa1e381cff87f1b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9131502607dc43228aa1e381cff87f1b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9131502607dc43228aa1e381cff87f1b"}}, "title": "Metabolic readouts of tumor instructed normal tissues (TINT) identify aggressive prostate cancer subgroups for tailored therapy.", "authors": [{"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Wikstr\u00f6m", "given": "Pernilla", "initials": "P"}, {"family": "Bergh", "given": "Anders", "initials": "A"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}], "type": "journal article", "published": "2025-04-07", "journal": {"title": "Front Mol Biosci", "issn": "2296-889X", "volume": "12", "pages": "1426949", "issn-l": "2296-889X"}, "abstract": "Prostate cancer (PC) diagnosis relies on histopathological examination of prostate biopsies, which is restricted by insufficient sampling of all tumors present. Including samples from non-PC but tumor instructed normal tissues (TINT) may increase the diagnostic power by displaying the adaptive responses in benign tissues near tumors.\n\nHere, we applied high-resolution magic angle spinning nuclear magnetic resonance (HR MAS NMR) to identify metabolomic biomarkers of possible diagnostic value in benign prostate tissues near low/high-grade tumors.\n\nBenign samples near high-grade tumors (B ISUP 3 + 4) exhibited altered metabolic profiles compared to those close to low-grade tumors (B ISUP 1 + 2). The levels of six metabolites differentiated between the two groups; myo-inositol, lysine, serine and combined signal of lysine/leucine/arginine were increased in benign samples near high-grade tumors (B ISUP 3 + 4) compared to near low-grade tumors (B ISUP 1 + 2), while levels of ethanolamine and lactate were decreased. Additionally, we revealed metabolic differences in non-cancer tissues as a function of their distance to the nearest tumor. Eight metabolites (glutathione, glutamate, combined signal of glutamate/glutamine - glx, glycerol, inosine, ethanolamine, serine and arginine) differentiated between benign tissue located close to the tumor (d \u2264 5 mm) compared to those far away (d \u2265 1 cm).\n\nOur HR MAS NMR-based approach identified metabolic signatures in prostate biopsies that reflect the response of benign tissues to the presence of nearby located tumors in the same prostate and confirmed the power of the TINT concept for improved PC diagnostics and understanding of tumor-tissue interactions.", "doi": "10.3389/fmolb.2025.1426949", "pmid": "40260402", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC12009692"}, {"db": "pii", "key": "1426949"}], "notes": [], "created": "2025-06-11T13:33:18.247Z", "modified": "2025-10-17T13:03:52.323Z"}, {"entity": "publication", "iuid": "bb84c8f0da2546d197d9be264a758437", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bb84c8f0da2546d197d9be264a758437.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bb84c8f0da2546d197d9be264a758437"}}, "title": "Design and application of a fluorescent probe for imaging of endogenous Bruton's tyrosine kinase with preserved enzymatic activity.", "authors": [{"family": "Valaka", "given": "Anna P", "initials": "AP", "orcid": "0009-0008-7007-6971", "researcher": {"href": "https://publications.scilifelab.se/researcher/90c945c6f7b84acc8fc0097ec194332e.json"}}, {"family": "Nystr\u00f6m", "given": "Hampus", "initials": "H", "orcid": "0009-0006-8139-3839", "researcher": {"href": "https://publications.scilifelab.se/researcher/a763c1525ea446bd913291a2599ea9f7.json"}}, {"family": "H\u00e5versen", "given": "Liliana", "initials": "L"}, {"family": "Benitez-Martin", "given": "Carlos", "initials": "C", "orcid": "0000-0003-1821-9388", "researcher": {"href": "https://publications.scilifelab.se/researcher/d1fcdd6e053b462998fe7f463be60d96.json"}}, {"family": "Sch\u00e4fer", "given": "Clara", "initials": "C", "orcid": "0000-0001-7634-3980", "researcher": {"href": "https://publications.scilifelab.se/researcher/58fcf0b78e574d5f9a52fcab14632117.json"}}, {"family": "Jang", "given": "Woo Suk", "initials": "WS"}, {"family": "Camponeschi", "given": "Alessandro", "initials": "A", "orcid": "0000-0002-6472-2438", "researcher": {"href": "https://publications.scilifelab.se/researcher/ccbaffafd6a24f4abed1e402219fa472.json"}}, {"family": "Andr\u00e9asson", "given": "Joakim", "initials": "J", "orcid": "0000-0003-4695-7943", "researcher": {"href": "https://publications.scilifelab.se/researcher/28eb5affb5664c54be9171dfce6bea15.json"}}, {"family": "Bor\u00e9n", "given": "Jan", "initials": "J", "orcid": "0000-0003-0786-8091", "researcher": {"href": "https://publications.scilifelab.se/researcher/1e85f6d287ce4c60a7b35b287efb4f79.json"}}, {"family": "Gr\u00f8tli", "given": "Morten", "initials": "M", "orcid": "0000-0003-3621-4222", "researcher": {"href": "https://publications.scilifelab.se/researcher/764706606bcb4afba1150af332c0f124.json"}}], "type": "journal article", "published": "2025-04-02", "journal": {"title": "RSC Chem Biol", "issn": "2633-0679", "issn-l": null, "volume": "6", "issue": "4", "pages": "618-629"}, "abstract": "Fluorophore integration into proteins within living cells is essential for exploring proteins in their natural environment. Bruton's tyrosine kinase (BTK), is a validated oncology target and is crucial for B cell proliferation and activation. Developing BTK-labelling probes is key to understand BTK's dynamic signalling pathway. In this work, we aimed to develop a novel fluorescent labelling probe for endogenous BTK imaging while preserving its enzymatic activity. Evobrutinib, a second-generation BTK inhibitor with high selectivity, was chosen as the scaffold. We designed two probes, Evo-1 and Evo-2, with a BODIPY fluorescent group, guided by molecular modelling. The synthesis was achieved using optimised Suzuki-Miyaura cross-coupling and amide coupling reactions. Biochemical assays confirmed covalent binding to Cys481 of BTK while preserving its enzymatic activity. Labelling of endogenous BTK with Evo-2 with reduced off-target effects in Ramos cells was validated in cellular assays. The dynamic signalling pathway of BTK in its native environment was investigated by confocal microscopy with Evo-2. This methodology is a valuable asset in the chemical biology toolbox for studying protein dynamics and interactions in real time without interfering with the protein activity.", "doi": "10.1039/d4cb00313f", "pmid": "40026844", "labels": {"Glycoproteomics and MS Proteomics": "Service", "Integrated Microscopy Technologies Gothenburg": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11867108"}, {"db": "pii", "key": "d4cb00313f"}], "notes": [], "created": "2025-10-23T16:03:12.593Z", "modified": "2025-11-27T13:34:09.343Z"}, {"entity": "publication", "iuid": "a00e2c7e27384bc3be5381131267492f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a00e2c7e27384bc3be5381131267492f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a00e2c7e27384bc3be5381131267492f"}}, "title": "Non\u2010Native Earthworms Alter Carbon Sequestration in Arctic Tundra Ecosystems", "authors": [{"family": "Jonsson", "given": "H", "initials": "H", "orcid": "0000-0003-4552-1945", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc27fd775f0c4b0cab69e1b98e3a2522.json"}}, {"family": "Blume\u2010Werry", "given": "G", "initials": "G"}, {"family": "Wackett", "given": "A A", "initials": "AA", "orcid": "0000-0003-1850-0997", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ec1591d9b404f0580c80238e0382393.json"}}, {"family": "Olofsson", "given": "J", "initials": "J"}, {"family": "Arvidsson", "given": "E", "initials": "E"}, {"family": "Sparrman", "given": "T", "initials": "T"}, {"family": "Klaminder", "given": "J", "initials": "J"}], "type": "journal-article", "published": "2025-04-00", "journal": {"title": "JGR Biogeosciences", "issn": "2169-8953", "volume": "130", "issue": "4", "issn-l": null}, "abstract": null, "doi": "10.1029/2024jg008598", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-06-11T13:33:12.259Z", "modified": "2025-10-17T13:03:52.361Z"}, {"entity": "publication", "iuid": "4d18e85087514f59b370cda0f3182fae", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4d18e85087514f59b370cda0f3182fae.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4d18e85087514f59b370cda0f3182fae"}}, "title": "Dynamic networks connect the USP14 active site region with the proteasome interaction surface", "authors": [{"family": "Salomonsson", "given": "Johannes", "initials": "J", "orcid": "0000-0003-4810-3669", "researcher": {"href": "https://publications.scilifelab.se/researcher/fcc65f9dd43440adb6da73997653fb20.json"}}, {"family": "Sj\u00f6strand", "given": "Linda", "initials": "L"}, {"family": "Eskilson", "given": "Arvid", "initials": "A"}, {"family": "Derbyshire", "given": "Dean", "initials": "D"}, {"family": "D'Arcy", "given": "P\u00e1draig", "initials": "P"}, {"family": "Sunnerhagen", "given": "Maria", "initials": "M"}, {"family": "Ahlner", "given": "Alexandra", "initials": "A", "orcid": "0000-0001-7004-8251", "researcher": {"href": "https://publications.scilifelab.se/researcher/08cd17a1108045b5be32cd492a082453.json"}}], "type": "journal-article", "published": "2025-04-00", "journal": {"title": "Protein Sci.", "issn": "0961-8368", "volume": "34", "issue": "4", "issn-l": null}, "abstract": null, "doi": "10.1002/pro.70077", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:11.667Z", "modified": "2025-11-27T08:05:11.806Z"}, {"entity": "publication", "iuid": "ff0fdef4edde472b996e71389a31dadf", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ff0fdef4edde472b996e71389a31dadf.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ff0fdef4edde472b996e71389a31dadf"}}, "title": "Centennial-scale atmospheric CO2 rise increased photosynthetic efficiency in a tropical tree species.", "authors": [{"family": "Zwartsenberg", "given": "Sophie A", "initials": "SA", "orcid": "0000-0002-1610-6470", "researcher": {"href": "https://publications.scilifelab.se/researcher/401bed2dfb264407b73fed1b0cbb2fe3.json"}}, {"family": "Sterck", "given": "Frank J", "initials": "FJ", "orcid": "0000-0001-7559-6572", "researcher": {"href": "https://publications.scilifelab.se/researcher/1e42dc45725d4731b9f6782200c2953f.json"}}, {"family": "Haddad", "given": "Lenny", "initials": "L", "orcid": "0009-0003-9821-783X", "researcher": {"href": "https://publications.scilifelab.se/researcher/ebec3fa5c2ab4c0e8730756d2bc7ab29.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}, {"family": "Anten", "given": "Niels P R", "initials": "NPR", "orcid": "0000-0002-9097-0654", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ba0fe6329f643e7a22d4a624655ee74.json"}}, {"family": "Morales", "given": "Alejandro", "initials": "A", "orcid": "0000-0002-6129-4570", "researcher": {"href": "https://publications.scilifelab.se/researcher/e4eaa4c747304a9e9005c0f00534d2cd.json"}}, {"family": "Cernusak", "given": "Lucas A", "initials": "LA", "orcid": "0000-0002-7575-5526", "researcher": {"href": "https://publications.scilifelab.se/researcher/869ffc5eacdb422cb2ab89ea95417a7b.json"}}, {"family": "Medina-Vega", "given": "Jos\u00e9 A", "initials": "JA", "orcid": "0000-0001-5468-5605", "researcher": {"href": "https://publications.scilifelab.se/researcher/a2b3d0cdd00a419eacad7d345737868f.json"}}, {"family": "Rahman", "given": "Mizanur", "initials": "M", "orcid": "0000-0001-9011-2011", "researcher": {"href": "https://publications.scilifelab.se/researcher/c8a6e257fb2a402bb55860e0706a66bb.json"}}, {"family": "Vlam", "given": "Mart", "initials": "M", "orcid": "0000-0002-0038-6586", "researcher": {"href": "https://publications.scilifelab.se/researcher/4b05d8512fa74f278b937e1eacdb4f58.json"}}, {"family": "Heinrich", "given": "Ingo", "initials": "I", "orcid": "0000-0001-5800-6999", "researcher": {"href": "https://publications.scilifelab.se/researcher/be70c14c4777408db7ad95ac62609705.json"}}, {"family": "Zuidema", "given": "Pieter A", "initials": "PA", "orcid": "0000-0001-8100-1168", "researcher": {"href": "https://publications.scilifelab.se/researcher/7531b33b4ada42f7b40e67618371aa45.json"}}], "type": "journal article", "published": "2025-04-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "246", "issue": "1", "pages": "131-143", "issn-l": "0028-646X"}, "abstract": "Tropical forests substantially influence the terrestrial carbon sink. Their contributions to the forest carbon sink may increase due to the stimulation of photosynthesis by rising atmospheric CO2 (Ca); however, the magnitude of this effect is poorly quantified for tropical canopy trees. We measured the ratio of two deuterium isotopomers of glucose derived from tree rings to estimate how photosynthetic efficiency (photorespiration-to-photosynthesis ratio) has responded to Ca rise at a centennial scale. Wood samples were obtained from Toona ciliata trees from three climatically distinct forests in Asia and Australia. We applied Bayesian mixed effect models to test how the isotopomer ratio changes with Ca, tree diameter (as a proxy for crown exposure), temperature, and precipitation. Across all sites, long-term Ca rise increased photosynthetic efficiency, likely due to increased photosynthesis and the concurrent suppression of photorespiration. Increasing tree size reduced photosynthetic efficiency, likely due to reduced leaf internal CO2 at higher irradiance and stronger hydraulic limitation. Associations of photosynthetic efficiency with temperature and precipitation were inconclusive. Our study reveals a centennial-scale association between photosynthetic efficiency and increasing Ca in canopy trees and provides a new and independent line of evidence for Ca-induced stimulation of photosynthetic efficiency in tropical forests.", "doi": "10.1111/nph.20358", "pmid": "39938475", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC11883053"}], "notes": [], "created": "2025-06-11T13:33:22.303Z", "modified": "2025-10-17T13:03:52.373Z"}, {"entity": "publication", "iuid": "6d6022e4a7f44f05adf49a56b8dce29d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6d6022e4a7f44f05adf49a56b8dce29d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6d6022e4a7f44f05adf49a56b8dce29d"}}, "title": "NQO1\u2010Responsive Prodrug for in Cellulo Release of Cytochalasin B as Cancer Cell\u2010Targeted Migrastatic", "authors": [{"family": "Kagho", "given": "Mervic D", "initials": "MD", "orcid": "0000-0003-3714-7738", "researcher": {"href": "https://publications.scilifelab.se/researcher/e0d7812a50e942f09ec2df8bb7d6e287.json"}}, {"family": "Schmidt", "given": "Katharina", "initials": "K", "orcid": "0000-0003-1512-1748", "researcher": {"href": "https://publications.scilifelab.se/researcher/9127b79482d64c53acf2b175e32079f9.json"}}, {"family": "Lambert", "given": "Christopher", "initials": "C"}, {"family": "Jia", "given": "Lili", "initials": "L"}, {"family": "Venkatakrishnan", "given": "Vignesh", "initials": "V", "orcid": "0000-0001-5671-1547", "researcher": {"href": "https://publications.scilifelab.se/researcher/24ce056b14f54c83beffc5aa6e7a5066.json"}}, {"family": "Mehr", "given": "Luisa", "initials": "L"}, {"family": "Bylund", "given": "Johan", "initials": "J", "orcid": "0000-0002-9094-6478", "researcher": {"href": "https://publications.scilifelab.se/researcher/782377f783314bcdb2d2c6d9be4532de.json"}}, {"family": "Rottner", "given": "Klemens", "initials": "K", "orcid": "0000-0003-4244-4198", "researcher": {"href": "https://publications.scilifelab.se/researcher/272d787b62ee4e6b80920ec6d1a8e456.json"}}, {"family": "Stadler", "given": "Marc", "initials": "M", "orcid": "0000-0002-7284-8671", "researcher": {"href": "https://publications.scilifelab.se/researcher/fd617bba3c524e3092538ea086715b62.json"}}, {"family": "Stradal", "given": "Theresia E B", "initials": "TEB", "orcid": "0000-0002-0352-9474", "researcher": {"href": "https://publications.scilifelab.se/researcher/7981da95069947799a3deccfad2de025.json"}}, {"family": "Klahn", "given": "Philipp", "initials": "P", "orcid": "0000-0003-4713-2345", "researcher": {"href": "https://publications.scilifelab.se/researcher/7c6f067dc85a4e12b3593401e34e36d6.json"}}], "type": "journal-article", "published": "2025-03-17", "journal": {"title": "Small", "issn": "1613-6810", "issn-l": null}, "abstract": null, "doi": "10.1002/smll.202410861", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:06:23.561Z", "modified": "2025-11-27T08:06:24.718Z"}, {"entity": "publication", "iuid": "86224b9927024f2dbe91734530bc518a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/86224b9927024f2dbe91734530bc518a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/86224b9927024f2dbe91734530bc518a"}}, "title": "Time-Resolved Hierarchical Modeling Highlights Metabolites Influencing Productivity and Cell Death in Chinese Hamster Ovary Cells.", "authors": [{"family": "Eriksson", "given": "Andreas", "initials": "A", "orcid": "0009-0009-7323-192X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9ea928d916c48a68e0e996bf3dc76d7.json"}}, {"family": "Richelle", "given": "Anne", "initials": "A"}, {"family": "Trygg", "given": "Johan", "initials": "J"}, {"family": "Scholze", "given": "Steffi", "initials": "S"}, {"family": "Pijeaud", "given": "Shanti", "initials": "S"}, {"family": "Antti", "given": "Henrik", "initials": "H"}, {"family": "Zehe", "given": "Christoph", "initials": "C"}, {"family": "Surowiec", "given": "Izabella", "initials": "I", "orcid": "0009-0002-3709-2458", "researcher": {"href": "https://publications.scilifelab.se/researcher/22e6f70588334990bb3eddc2c48b8d9c.json"}}, {"family": "Jonsson", "given": "P\u00e4r", "initials": "P", "orcid": "0000-0001-8357-5018", "researcher": {"href": "https://publications.scilifelab.se/researcher/fd630ff903db4a61af5bf65a46c9c098.json"}}], "type": "journal article", "published": "2025-03-00", "journal": {"title": "Biotechnol J", "issn": "1860-7314", "volume": "20", "issue": "3", "pages": "e202400624", "issn-l": "1860-6768"}, "abstract": "Biopharmaceuticals are medical compounds derived from biological sources and are often manufactured by living cells, primarily Chinese hamster ovary (CHO) cells. CHO cells display variation among cell clones, leading to growth and productivity differences that influence the product's quantity and quality. The biological and environmental factors behind these differences are not fully understood. To identify metabolites with a consistent relationship to productivity or cell death over time, we analyzed the extracellular metabolome of 11 CHO clones with different growth and productivity characteristics over 14 days. However, in bioreactor processes, metabolic profiles and process variables are both strongly time-dependent, confounding the metabolite-process variable relationship. To address this, we customized an existing hierarchical approach for handling time dependency to highlight metabolites with a consistent correlation to a process variable over a selected timeframe. We benchmarked this new method against conventional orthogonal partial least squares (OPLS) models. Our hierarchical method highlighted several metabolites consistently related to productivity or cell death that the conventional method missed. These metabolites were biologically relevant; most were known already, but some that had not been reported in CHO literature before, such as 3-methoxytyrosine and succinyladenosine, had ties to cell death in studies with other cell types. The metabolites showed an inverse relationship with the response variables: those positively correlated with productivity were typically negatively correlated with the death rate, or vice versa. For both productivity and cell death, the citrate cycle and adjacent pathways (pyruvate, glyoxylate, pantothenate) were among the most important. In summary, we have proposed a new method to analyze time-dependent omics data in bioprocess production. This approach allowed us to identify metabolites tied to cell death and productivity that were not detected with traditional models.", "doi": "10.1002/biot.202400624", "pmid": "40065671", "labels": {"Swedish NMR Centre": "Service", "Swedish Metabolomics Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11894446"}], "notes": [], "created": "2025-06-11T13:34:21.410Z", "modified": "2026-02-27T08:32:11.278Z"}, {"entity": "publication", "iuid": "cec32d91927047408b5b7f7d57722a0c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cec32d91927047408b5b7f7d57722a0c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cec32d91927047408b5b7f7d57722a0c"}}, "title": "MUC5B modulation of early oral biofilm glucose metabolism", "authors": [{"family": "Robertsson", "given": "Carolina", "initials": "C"}, {"family": "Davies", "given": "Julia", "initials": "J"}, {"family": "Svens\u00e4ter", "given": "Gunnel", "initials": "G"}, {"family": "Nord", "given": "Anders Bay", "initials": "AB"}, {"family": "Norrstr\u00f6m", "given": "Niclas", "initials": "N"}, {"family": "Wickstr\u00f6m", "given": "Claes", "initials": "C"}], "type": "journal-article", "published": "2025-02-11", "journal": {"title": "Front Oral Health", "issn": "2673-4842", "volume": "6", "issn-l": null}, "abstract": null, "doi": "10.3389/froh.2025.1516025", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:01:52.945Z", "modified": "2025-11-27T08:01:52.960Z"}, {"entity": "publication", "iuid": "adf91460a7004b998f82c1bc861fb29e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/adf91460a7004b998f82c1bc861fb29e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/adf91460a7004b998f82c1bc861fb29e"}}, "title": "Robust approach for production of the human oncology target Aurora kinase B in complex with its binding partner INCENP.", "authors": [{"family": "Mattsson", "given": "Jonna", "initials": "J"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Landstr\u00f6m", "given": "Mar\u00e9ne", "initials": "M"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal article", "published": "2025-02-00", "journal": {"title": "Biochimie", "issn": "1638-6183", "volume": "229", "pages": "129-140", "issn-l": "0300-9084"}, "abstract": "Protein kinases are key players in many eukaryotic signal transduction cascades and are as a result often linked to human disease. In humans, the mitotic protein kinase family of Aurora kinases consist of three members: Aurora A, B and C. All three members are involved in cell division with proposed implications in various human cancers. The human Aurora kinase B has in particular proven challenging to study with structural biology approaches, and this is mainly due to difficulties in producing the large quantities of active enzyme required for such studies. Here, we present a novel and E. coli-based production system that allows for production of milligram quantities of well-folded and active human Aurora B in complex with its binding partner INCENP. The complex is produced as a continuous polypeptide chain and the resulting fusion protein is cleaved with TEV protease to generate a stable and native heterodimer of the Aurora B:INCENP complex. The activity, stability and degree of phosphorylation of the protein complex was quantified by using a coupled ATPase assay, 31P NMR spectroscopy and mass spectrometry. The developed production system enables isotope labeling and we here report the first 1H-15N-HSQC of the human Aurora B:INCENP complex. Our developed production strategy paves the way for future structural and functional studies of Aurora B and can as such assist the development of novel anticancer drugs targeting this important mitotic protein kinase.", "doi": "10.1016/j.biochi.2024.10.011", "pmid": "39424257", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0300-9084(24)00237-2"}], "notes": [], "created": "2024-11-13T19:36:45.131Z", "modified": "2025-10-17T13:03:52.415Z"}, {"entity": "publication", "iuid": "8697b5a0a59c4c63a1a7ed8dc2750abf", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8697b5a0a59c4c63a1a7ed8dc2750abf.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8697b5a0a59c4c63a1a7ed8dc2750abf"}}, "title": "1H-19F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations.", "authors": [{"family": "\u0160olt\u00e9sov\u00e1", "given": "M\u00e1ria", "initials": "M"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Aussenac", "given": "Fabien", "initials": "F"}, {"family": "Schlagnitweit", "given": "Judith", "initials": "J"}, {"family": "Reiter", "given": "Christian", "initials": "C"}, {"family": "Purea", "given": "Armin", "initials": "A"}, {"family": "Melzi", "given": "Roberto", "initials": "R"}, {"family": "Engelke", "given": "Frank", "initials": "F"}, {"family": "Martin", "given": "Dave", "initials": "D"}, {"family": "Krambeck", "given": "Stefanie", "initials": "S"}, {"family": "Biscans", "given": "Annabelle", "initials": "A"}, {"family": "Kay", "given": "Emma", "initials": "E"}, {"family": "Emsley", "given": "Lyndon", "initials": "L"}, {"family": "Schantz", "given": "Staffan", "initials": "S"}], "type": "journal article", "published": "2025-02-00", "journal": {"title": "J Magn Reson", "issn": "1096-0856", "volume": "371", "pages": "107827", "issn-l": null}, "abstract": "A new 3.2 mm 1H-19F-X magic angle spinning dynamic nuclear polarization NMR (MAS DNP-NMR) probe was developed with a unique coil design with separate radiofrequency channels for 1H excitation and 13C or 19F detection to enable acquisition of 1H-19F cross-polarization (CP) MAS experiments, direct-detected 19F spectra with proton decoupling, and acquisition on 13C with simultaneous double decoupling on the 1H and 19F channels as well as 1H-19F-13C double-CP experiments under low temperature MAS DNP conditions. We use these sequences to study AZD2811, which is an active pharmaceutical ingredient (API), in its pure dry state as well as in its corresponding drug delivery formulation consisting of drug-loaded polymeric nanoparticles (PNPs). Included in this study are also small interfering RNAs (siRNAs) for therapeutic targeting of peptidyl-prolyl cis-trans isomerase B (Ppib) mRNA. We demonstrate that 1H-19F CP MAS experiments performed on the new HFX probe represent a notable advantage over usually acquired direct-detected 19F experiments. The indirect 19F DNP enhancement \u03b5on/off(19F) = 26 was obtained via 1H-19F CP for the pure API impregnated with DNP solution, with an overall 30-fold sensitivity gain compared to the direct-detected 19F experiment under similar conditions. DNP enhancement value of \u03b5on/off(19F) = 42 was obtained via 1H-19F CP for the polymeric nanoparticle suspension and \u03b5on/off(19F) \u2248 150 were obtained for two different siRNAs in frozen DNP solution.", "doi": "10.1016/j.jmr.2024.107827", "pmid": "39793183", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pii", "key": "S1090-7807(24)00211-8"}], "notes": [], "created": "2025-11-27T08:01:47.447Z", "modified": "2025-11-27T08:22:21.284Z"}, {"entity": "publication", "iuid": "d88276ac569d4cd0bd561502c908ae43", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d88276ac569d4cd0bd561502c908ae43.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d88276ac569d4cd0bd561502c908ae43"}}, "title": "Impact of Linker Composition on VHL PROTAC Cell Permeability.", "authors": [{"family": "Abeje", "given": "Yordanos Esubalew", "initials": "YE"}, {"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Poongavanam", "given": "Vasanthanathan", "initials": "V", "orcid": "0000-0002-8880-9247", "researcher": {"href": "https://publications.scilifelab.se/researcher/d037f230665c490dada0a50ecc8c106f.json"}}, {"family": "Maassen", "given": "Stefanie", "initials": "S"}, {"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Cromm", "given": "Philipp", "initials": "P"}, {"family": "Lehmann", "given": "Lutz", "initials": "L"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Meibom", "given": "Daniel", "initials": "D", "orcid": "0000-0003-4978-9842", "researcher": {"href": "https://publications.scilifelab.se/researcher/3034131b5fc94a24b8ab1a350205d960.json"}}, {"family": "Kihlberg", "given": "Jan", "initials": "J", "orcid": "0000-0002-4205-6040", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9805d4f39cc48f79a6e6ba076917021.json"}}], "type": "journal article", "published": "2025-01-09", "journal": {"title": "J. Med. Chem.", "issn": "1520-4804", "volume": "68", "issue": "1", "pages": "638-657", "issn-l": "0022-2623"}, "abstract": "The discovery of cell permeable and orally bioavailable von Hippel-Lindau (VHL) proteolysis targeting chimeras (PROTACs) is challenging as their structures locates them at, or beyond, the outer limits of oral druggable space. We have designed a set of nine VHL PROTACs and found that the linker had a profound impact on passive cell permeability. Determination of the solution ensembles in a nonpolar solvent revealed that high permeability was correlated to the ability of the PROTACs to adopt folded conformations that have a low solvent accessible 3D polar surface area. Our results suggest that the design of cell permeable VHL PROTACs could focus on linkers that facilitate shielding of polar surface area in the VHL ligand in a nonpolar but not in a polar environment. In addition, we found that not only intramolecular hydrogen bonds, but also NH-\u03c0 and \u03c0-\u03c0 interactions contribute to the stabilization of low-polarity conformations, and thereby to high cell permeability.", "doi": "10.1021/acs.jmedchem.4c02492", "pmid": "39693386", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11726670"}], "notes": [], "created": "2025-11-27T08:14:24.112Z", "modified": "2025-11-27T08:14:24.481Z"}, {"entity": "publication", "iuid": "f05fd6c1911a466280e1a2ff55f943e3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f05fd6c1911a466280e1a2ff55f943e3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f05fd6c1911a466280e1a2ff55f943e3"}}, "title": "Trees First Inhibit Then Promote Litter Decomposition in the Subarctic.", "authors": [{"family": "Jonsson", "given": "Micael", "initials": "M", "orcid": "0000-0002-1618-2617", "researcher": {"href": "https://publications.scilifelab.se/researcher/ea45358bb3a146ffac63c13cba7f56c9.json"}}, {"family": "Clemmensen", "given": "Karina E", "initials": "KE", "orcid": "0000-0002-9627-6428", "researcher": {"href": "https://publications.scilifelab.se/researcher/73a4e19bdfc1431c9dd1c3f1cd58c766.json"}}, {"family": "Casta\u00f1o", "given": "Carles", "initials": "C"}, {"family": "Parker", "given": "Thomas C", "initials": "TC"}], "type": "journal article", "published": "2025-01-00", "journal": {"title": "Ecol. Lett.", "issn": "1461-0248", "volume": "28", "issue": "1", "pages": "e70063", "issn-l": "1461-023X"}, "abstract": "Trees affect organic matter decomposition through allocation of recently fixed carbon belowground, but the magnitude and direction of this effect may depend on substrate type and decomposition stage. Here, we followed mass loss, chemical composition and fungal colonisation of leaf and root litters incubated in mountain birch forests over 4 years, in plots where belowground carbon allocation was severed by tree girdling or in control plots. Initially, girdling stimulated leaf and root litter mass loss by 12% and 22%, respectively, suggesting competitive release of saprotrophic decomposition when tree-mediated competition by ectomycorrhizal fungi was eliminated (Gadgil effect). After 4 years, girdling instead hampered mass loss of root litter by 30%, suggesting late-stage priming of decomposition in the presence of trees, in parallel with increased growth of shrubs and associated fungi following tree elimination. Hence, different mechanisms driving early- and late-stage litter decomposition should be considered in climate-feedback evaluations of plant-soil interactions.", "doi": "10.1111/ele.70063", "pmid": "39829292", "labels": {"NGI Uppsala (Uppsala Genome Center)": "Service", "NGI Long read": "Service", "National Genomics Infrastructure": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11744340"}], "notes": [], "created": "2025-03-07T09:47:53.171Z", "modified": "2025-10-17T13:03:52.434Z"}, {"entity": "publication", "iuid": "fba0d7b6a97747c09f80ef78ddda9b8a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fba0d7b6a97747c09f80ef78ddda9b8a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fba0d7b6a97747c09f80ef78ddda9b8a"}}, "title": "Genomic prediction for yield and malting traits in barley using metabolomic and near-infrared spectra", "authors": [{"family": "Raffo", "given": "Miguel A", "initials": "MA", "orcid": "0000-0002-5330-0117", "researcher": {"href": "https://publications.scilifelab.se/researcher/d4f26266129c4358a4145db198d39ef1.json"}}, {"family": "Sarup", "given": "Pernille", "initials": "P"}, {"family": "Jensen", "given": "Just", "initials": "J"}, {"family": "Guo", "given": "Xiangyu", "initials": "X"}, {"family": "Jensen", "given": "Jens D", "initials": "JD"}, {"family": "Orabi", "given": "Jihad", "initials": "J"}, {"family": "Jahoor", "given": "Ahmed", "initials": "A"}, {"family": "Christensen", "given": "Ole F", "initials": "OF"}], "type": "journal-article", "published": "2025-01-00", "journal": {"title": "Theor. Appl. Genet.", "issn": "0040-5752", "volume": "138", "issue": "1", "issn-l": null}, "abstract": null, "doi": "10.1007/s00122-024-04806-7", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:05:20.932Z", "modified": "2025-11-27T08:05:20.992Z"}, {"entity": "publication", "iuid": "33b75bf975e94c45bf5d4b231d05391f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/33b75bf975e94c45bf5d4b231d05391f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/33b75bf975e94c45bf5d4b231d05391f"}}, "title": "Producing dissolving pulp from agricultural waste", "authors": [{"family": "Wojtasz", "given": "Joanna", "initials": "J"}, {"family": "Sj\u00f6stedt", "given": "Niclas", "initials": "N"}, {"family": "Storm", "given": "Benjamin", "initials": "B"}, {"family": "Parayil", "given": "Manuel Mammen", "initials": "MM"}, {"family": "Ulefors", "given": "Amanda", "initials": "A"}, {"family": "Nilsson", "given": "Linnea", "initials": "L"}, {"family": "Hern\u00e1ndez Leal", "given": "Maria Alejandra", "initials": "MA"}, {"family": "Michud", "given": "Anne", "initials": "A"}, {"family": "\u00d6stlund", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Rydberg", "given": "Tomas", "initials": "T"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2025-00-00", "journal": {"title": "RSC Sustain.", "issn": "2753-8125", "volume": "3", "issue": "5", "pages": "2210-2220", "issn-l": null}, "abstract": null, "doi": "10.1039/d4su00534a", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-06-11T13:34:14.026Z", "modified": "2025-10-17T13:03:52.467Z"}, {"entity": "publication", "iuid": "c0bcaea4ff69445ab58f08377730774f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c0bcaea4ff69445ab58f08377730774f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c0bcaea4ff69445ab58f08377730774f"}}, "title": "Applications of NMR based methodologies investigating the behavior of lignin and cellulose towards bio-based carbon fibers production.", "authors": [{"family": "Guerroudj", "given": "Feryal", "initials": "F"}, {"family": "Fliri", "given": "Lukas", "initials": "L"}, {"family": "Bengtsson", "given": "Jenny", "initials": "J", "orcid": "0000-0002-2513-4289", "researcher": {"href": "https://publications.scilifelab.se/researcher/f00e14fcc6ff46179593c6f1eebe96d4.json"}}, {"family": "Gomes", "given": "Leandro Cid", "initials": "LC"}, {"family": "Gazzola", "given": "Tristan", "initials": "T"}, {"family": "Hummel", "given": "Michael", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal article", "published": "2024-12-00", "journal": {"title": "Solid State Nucl Magn Reson", "issn": "1527-3326", "volume": "134", "pages": "101977", "issn-l": null}, "abstract": "Cellulose-lignin blends are proposed as alternative precursors for carbon fiber (CF) production, offering a potential sustainable and cost-effective alternative to the expensive fossil-based polymers currently used. The characteristics of the precursor fibers including their crystallinity, the incorporated chemical structures and the distribution of the biopolymers have a significant influence on their carbonization behavior and the properties of the CFs. They are partly determined by the composition of the bio-based resources and the conditions used during the fiber fixation, i.e. the coagulation, an important processing step. In this work, 13C solid and 2D solution NMR methodologies were applied to investigate the impact of coagulation and thermostabilization conditions on cellulose and cellulose-lignin blends using a thin film model. Solid state NMR spectroscopy showed that the choice of the anti-solvent influenced the proportion of cellulose II versus amorphous regions in the coagulated films. Independent of the presence of lignin, the choice of anti-solvent seems to impact the rate of thermal reactions. After thermostabilization at 245 \u00b0C, the samples were investigated using a solution NMR protocol devised for cellulosic materials. At 275 \u00b0C, most of the samples became insoluble for solution NMR. However, solid state NMR revealed further changes in the chemical composition, which were dependent on both the presence of lignin and the choice of anti-solvent. This multi-faceted approach combining solid state and 2D solution NMR techniques provides a comprehensive understanding of the cellulose structure and the products formed for cellulose-lignin-based CFs, which is crucial for optimizing their properties and potential applications.", "doi": "10.1016/j.ssnmr.2024.101977", "pmid": "39603229", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0926-2040(24)00063-8"}], "notes": [], "created": "2025-01-07T14:36:54.289Z", "modified": "2025-10-17T13:03:52.480Z"}, {"entity": "publication", "iuid": "d95a57c8a41f4246ab600752de32c953", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d95a57c8a41f4246ab600752de32c953.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d95a57c8a41f4246ab600752de32c953"}}, "title": "Preanalytical (Mis)Handling of Plasma Investigated by 1H NMR Metabolomics", "authors": [{"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Bay Nord", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Zafar", "given": "Huma", "initials": "H"}, {"family": "Paulson", "given": "Linda", "initials": "L"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Naluai", "given": "\u00c5sa Torinsson", "initials": "\u00c5T"}], "type": "journal-article", "published": "2024-11-27", "journal": {"title": "ACS Omega", "issn": "2470-1343", "issn-l": "2470-1343", "volume": null, "issue": null, "pages": null}, "abstract": null, "doi": "10.1021/acsomega.4c08215", "pmid": null, "labels": {"Bioinformatics Support, Infrastructure and Training": "Collaborative", "Bioinformatics (NBIS)": "Collaborative", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:36:31.379Z", "modified": "2025-10-17T13:03:52.515Z"}, {"entity": "publication", "iuid": "e0ba56f51ec7414698eea04914899410", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e0ba56f51ec7414698eea04914899410.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e0ba56f51ec7414698eea04914899410"}}, "title": "In-situ X-ray analysis of cold alkali dissolution of cellulose pulps of various origin", "authors": [{"family": "Wojtasz", "given": "Joanna", "initials": "J"}, {"family": "Bengtsson", "given": "Jenny", "initials": "J", "orcid": "0000-0002-2513-4289", "researcher": {"href": "https://publications.scilifelab.se/researcher/f00e14fcc6ff46179593c6f1eebe96d4.json"}}, {"family": "Ulmefors", "given": "Hanna", "initials": "H"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "\u00d6stlund", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Yu", "given": "Shun", "initials": "S"}], "type": "journal-article", "published": "2024-11-25", "journal": {"title": "Cellulose", "issn": "0969-0239", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-024-06235-7", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-01-07T14:37:03.623Z", "modified": "2025-10-17T13:03:52.548Z"}, {"entity": "publication", "iuid": "ad7d07875d4e44068a3725f1dae35795", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ad7d07875d4e44068a3725f1dae35795.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ad7d07875d4e44068a3725f1dae35795"}}, "title": "Unraveling the dynamics of lignin chemistry on decomposition to understand its contribution to soil organic matter accumulation", "authors": [{"family": "Thirunavukkarasu", "given": "Aswin", "initials": "A", "orcid": "0000-0002-0334-6870", "researcher": {"href": "https://publications.scilifelab.se/researcher/f212f7a627984d8986dd5713cd28dc39.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Nilsson", "given": "Mats B", "initials": "MB", "orcid": "0000-0003-3765-6399", "researcher": {"href": "https://publications.scilifelab.se/researcher/906f0108867f4041b9effa80ae256d97.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}, {"family": "\u00d6quist", "given": "Mats", "initials": "M", "orcid": "0000-0001-8860-6514", "researcher": {"href": "https://publications.scilifelab.se/researcher/638291cd090d440fb9ba3b05a772e758.json"}}], "type": "journal-article", "published": "2024-11-19", "journal": {"title": "Plant Soil", "issn": "0032-079X", "issn-l": null}, "abstract": null, "doi": "10.1007/s11104-024-07066-y", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-11-20T18:03:57.323Z", "modified": "2025-10-17T13:03:52.563Z"}, {"entity": "publication", "iuid": "f01e1699a5444e80bb6849189dde72e9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f01e1699a5444e80bb6849189dde72e9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f01e1699a5444e80bb6849189dde72e9"}}, "title": "Postprandial Effects of Four Test Meals Containing Wholegrain Rye or Refined Wheat Foods on Circulating Incretins, Ghrelin, Glucose, and Inflammatory Markers.", "authors": [{"family": "\u00c5berg", "given": "Sebastian", "initials": "S"}, {"family": "Webb", "given": "Dominic-Luc", "initials": "DL"}, {"family": "Nordin", "given": "Elise", "initials": "E"}, {"family": "Hellstr\u00f6m", "given": "Per M", "initials": "PM"}, {"family": "Landberg", "given": "Rikard", "initials": "R"}], "type": "journal article", "published": "2024-11-06", "journal": {"title": "J. Nutr.", "issn": "1541-6100", "issn-l": "0022-3166"}, "abstract": "High intake of whole grains has consistently been associated with reduced risk of obesity, coronary artery disease, and type 2 diabetes. Dietary interventions have shown beneficial metabolic effects of whole grains, but the metabolic response varies with different types of cereals.\n\nWe evaluate the metabolic effects of substituting refined wheat with wholegrain rye foods within a complex diet, examining the day-long postprandial response of glucose-dependent insulinotropic peptide (GIP), glucagon-like peptide-1 (GLP-1), ghrelin, glucose, and inflammatory biomarkers in individuals with overweight and obesity.\n\nTwenty-nine healthy adults with body mass index of 32 \u00b1 9 kg/m2 were randomly assigned to 3 intervention days, separated by 1-wk washout. Participants adhered to a hypocaloric diet rich in wholegrain rye for 1 intervention and refined wheat for the second intervention and were randomly assigned to either diet for the third intervention with continuous blood sampling.\n\nNo differences in GIP, GLP-1, or ghrelin levels were found between the diets when measured throughout the whole intervention day. GIP total area under the curve after the rye-based lunch was 31% (P < 0.05) lower compared with the wheat-based lunch, and ghrelin concentrations were 29% (P < 0.05) lower after the rye-based dinner. Baseline Homeostatic Model Assessment for Insulin Resistance-adjusted model showed 61% (P = 0.015) lower whole-day GLP-1 and 40% (P = 0.03) lower GIP after the rye-based diet. Day-long glucose incremental area under the curve was 30% (P < 0.001) lower after the rye-based diet, and glycemic variability was measured as SD reduced (-0.13 mmol/L, P = 0.04). The rye-based diet compared with refined wheat induced higher glycoprotein N-acetylation A by z-scores (0.36, P = 0.014).\n\nOverall, no day-long differences in gut hormone levels were observed, but the wholegrain rye-based compared with refined wheat-based dinner showed lower postprandial ghrelin concentrations. The rye-based diet improved day-long glycemic control in individuals with overweight and obesity. Observations of diet-induced inflammation after whole-grain rye intake warrant further investigation.\n\nThis study was registered at Clinical Trials Registry of clinicaltrials.gov (NCT05004584): https://clinicaltrials.gov/study/NCT05004584?locStr=Gothenburg,%20Sweden&country=Sweden&state=V%C3%A4stra%20G%C3%B6taland%20County&city=Gothenburg&distance=50&term=appetite&aggFilters=status:com&rank=1.", "doi": "10.1016/j.tjnut.2024.10.046", "pmid": "39515756", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0022-3166(24)01123-4"}, {"db": "ClinicalTrials.gov", "key": "NCT05004584"}], "notes": [], "created": "2024-11-28T14:38:01.793Z", "modified": "2025-10-17T13:03:52.590Z"}, {"entity": "publication", "iuid": "cd171e5807a94684a7630515f04b8480", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cd171e5807a94684a7630515f04b8480.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cd171e5807a94684a7630515f04b8480"}}, "title": "Elucidating microRNA-34a organisation within human Argonaute-2 by dynamic nuclear polarisation-enhanced magic angle spinning NMR.", "authors": [{"family": "Dasgupta", "given": "Rubin", "initials": "R", "orcid": "0000-0003-4505-7775", "researcher": {"href": "https://publications.scilifelab.se/researcher/2acd8fe2aca24fa3ab4e66c397cdb55f.json"}}, {"family": "Becker", "given": "Walter", "initials": "W"}, {"family": "Petzold", "given": "Katja", "initials": "K", "orcid": "0000-0001-9470-0347", "researcher": {"href": "https://publications.scilifelab.se/researcher/946f0162cdb0411493968f363c943ad5.json"}}], "type": "journal article", "published": "2024-10-28", "journal": {"title": "Nucleic Acids Res.", "issn": "1362-4962", "volume": "52", "issue": "19", "pages": "11995-12004", "issn-l": "0305-1048"}, "abstract": "Understanding mRNA regulation by microRNA (miR) relies on the structural understanding of the RNA-induced silencing complex (RISC). Here, we elucidate the structural organisation of miR-34a, which is de-regulated in various cancers, in human Argonaute-2 (hAgo2), the effector protein in RISC. This analysis employs guanosine-specific isotopic labelling and dynamic nuclear polarisation (DNP)-enhanced Magic Angle Spinning (MAS) NMR. Homonuclear correlation experiments revealed that the non-A-form helical conformation of miR-34a increases when incorporated into hAgo2 and subsequently bound to SIRT1 mRNA compared to the free miR-34a or the free mRNA:miR duplex. The C8-C1' correlation provided a nucleotide-specific distribution of C2'- and C3'-endo sugar puckering, revealing the capture of diverse dynamic conformations upon freezing. Predominantly C3'-endo puckering was observed for the seed region, while C2'-endo conformation was found in the central region, with a mixture of both conformations elsewhere. These observations provide insights into the molecular dynamics underlying miR-mediated mRNA regulation and demonstrate that experiments conducted under cryogenic conditions, such as at 90 K, can capture and reveal frozen dynamic states, using methods like DNP-enhanced MAS NMR or Cryo-Electron Microscopy.", "doi": "10.1093/nar/gkae744", "pmid": "39228364", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11514488"}, {"db": "pii", "key": "7748944"}], "notes": [], "created": "2024-11-28T14:39:09.623Z", "modified": "2025-10-17T13:03:52.601Z"}, {"entity": "publication", "iuid": "cede37140b764532995f47160ce71120", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cede37140b764532995f47160ce71120.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cede37140b764532995f47160ce71120"}}, "title": "Dynamic nuclear polarization solid-state NMR spectroscopy as a tool to rapidly determine degree of modification in dialcohol cellulose", "authors": [{"family": "Karlsson", "given": "Hampus", "initials": "H"}, {"family": "Svenningsson", "given": "Leo", "initials": "L"}, {"family": "Storm", "given": "Robin", "initials": "R"}, {"family": "Chaiyupatham", "given": "Poppy", "initials": "P"}, {"family": "Brolin", "given": "Anders", "initials": "A"}, {"family": "Larsson", "given": "Anette", "initials": "A"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Schantz", "given": "Staffan", "initials": "S"}, {"family": "Karlson", "given": "Leif", "initials": "L"}, {"family": "Larsson", "given": "Per A", "initials": "PA"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}], "type": "journal-article", "published": "2024-10-28", "journal": {"title": "Cellulose", "issn": "0969-0239", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-024-06234-8", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:36:23.944Z", "modified": "2025-10-17T13:03:52.615Z"}, {"entity": "publication", "iuid": "f1a09529750649b6bd0be69691e21643", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f1a09529750649b6bd0be69691e21643.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f1a09529750649b6bd0be69691e21643"}}, "title": "Beyond traditional magnetic resonance processing with artificial intelligence.", "authors": [{"family": "Jahangiri", "given": "Amir", "initials": "A", "orcid": "0000-0001-6051-3738", "researcher": {"href": "https://publications.scilifelab.se/researcher/e5925aa696864034a668230fb68d91bf.json"}}, {"family": "Orekhov", "given": "Vladislav", "initials": "V", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal article", "published": "2024-10-27", "journal": {"title": "Commun Chem", "issn": "2399-3669", "volume": "7", "issue": "1", "pages": "244", "issn-l": null}, "abstract": "Smart signal processing approaches using Artificial Intelligence are gaining momentum in NMR applications. In this study, we demonstrate that AI offers new opportunities beyond tasks addressed by traditional techniques. We developed and trained artificial neural networks to solve three problems that until now were deemed \"impossible\": quadrature detection using only Echo (or Anti-Echo) modulation from the traditional Echo/Anti-Echo scheme; accessing uncertainty of signal intensity at each point in a spectrum processed by any given method; and defining a reference-free score for quantitative access of NMR spectrum quality. Our findings highlight the potential of AI techniques to revolutionize NMR processing and analysis.", "doi": "10.1038/s42004-024-01325-w", "pmid": "39465320", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC11514297"}, {"db": "pii", "key": "10.1038/s42004-024-01325-w"}], "notes": [], "created": "2025-11-27T08:14:50.946Z", "modified": "2025-11-27T08:14:51.043Z"}, {"entity": "publication", "iuid": "845b00db8acd48d18e5da52ff84bba33", "links": {"self": {"href": "https://publications.scilifelab.se/publication/845b00db8acd48d18e5da52ff84bba33.json"}, "display": {"href": "https://publications.scilifelab.se/publication/845b00db8acd48d18e5da52ff84bba33"}}, "title": "Oral biofilm composition and phenotype in caries-active and caries-free children.", "authors": [{"family": "Boisen", "given": "Gabriella", "initials": "G"}, {"family": "Brog\u00e5rdh-Roth", "given": "Susanne", "initials": "S"}, {"family": "Neilands", "given": "Jessica", "initials": "J"}, {"family": "Mira", "given": "Alex", "initials": "A"}, {"family": "Carda-Di\u00e9guez", "given": "Miguel", "initials": "M"}, {"family": "Davies", "given": "Julia R", "initials": "JR"}], "type": "journal article", "published": "2024-10-22", "journal": {"title": "Front Oral Health", "issn": "2673-4842", "volume": "5", "pages": "1475361", "issn-l": null}, "abstract": "During development of dental caries, oral biofilms undergo changes in microbial composition and phenotypical traits. The aim of this study was to compare the acid tolerance (AT) of plaque from two groups of children: one with severe caries (CA) and one with no caries experience (CF) and to correlate this to the microbial composition and metabolic profile of the biofilms.\n\nDental plaque samples from 20 children (2-5 years) in each group were studied. The AT was analyzed by viability assessment after exposure to an acid challenge (pH 3.5), using LIVE/DEAD\u00ae BacLight\u2122 stain and confocal microscopy. Levels of acid tolerance (AT) were evaluated using a scoring system ranging from 1 (no/low AT), to 5 (high/all AT). Metabolic profiles were investigated following a 20 mM glucose pulse for one hour through Nuclear Magnetic Resonance (NMR). Microbial composition was characterized by 16S rRNA Illumina sequencing.\n\nThe mean AT score of the CA group (4.1) was significantly higher than that of the CF group (2.6, p < 0.05). When comparing the end-products of glucose metabolism detected after a glucose-pulse, the CA samples showed a significantly higher lactate to acetate, lactate to formate, lactate to succinate and lactate to ethanol ratio than the CF samples (p < 0.05). The bacterial characterization of the samples revealed 25 species significantly more abundant in the CA samples, including species of Streptococcus, Prevotella, Leptotrichia and Veillonella (p < 0.05).\n\nOur results show that AT in pooled plaque from the oral cavity of children with severe caries is increased compared to that in healthy subjects and that this can be related to differences in the metabolic activity and microbial composition of the biofilms. Thus, the overall phenotype of dental plaque appears to be a promising indicator of the caries status of individuals. However, longitudinal studies investigating how the AT changes over time in relation to caries development are needed before plaque AT could be considered as a prediction method for the development of dental caries.", "doi": "10.3389/froh.2024.1475361", "pmid": "39502319", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11534697"}], "notes": [], "created": "2024-11-28T14:39:11.890Z", "modified": "2025-10-17T13:03:52.633Z"}, {"entity": "publication", "iuid": "ce0177d22f8b48c9b6c3251ee38c2822", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce0177d22f8b48c9b6c3251ee38c2822.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce0177d22f8b48c9b6c3251ee38c2822"}}, "title": "Modulating protein unfolding and refolding via the synergistic association of an anionic and a nonionic surfactant.", "authors": [{"family": "Hjalte", "given": "Johanna", "initials": "J"}, {"family": "Diehl", "given": "Carl", "initials": "C"}, {"family": "Leung", "given": "Anna E", "initials": "AE"}, {"family": "Poon", "given": "Jia-Fei", "initials": "JF"}, {"family": "Porcar", "given": "Lionel", "initials": "L"}, {"family": "Dalgliesh", "given": "Rob", "initials": "R"}, {"family": "Sj\u00f6gren", "given": "Helen", "initials": "H"}, {"family": "Wahlgren", "given": "Marie", "initials": "M"}, {"family": "Sanchez-Fernandez", "given": "Adrian", "initials": "A"}], "type": "journal article", "published": "2024-10-15", "journal": {"title": "Journal of Colloid and Interface Science", "issn": "1095-7103", "volume": "672", "pages": "244-255", "issn-l": "0021-9797"}, "abstract": "Nonionic surfactants can counter the deleterious effect that anionic surfactants have on proteins, where the folded states are retrieved from a previously unfolded state. However, further studies are required to refine our understanding of the underlying mechanism of the refolding process. While interactions between nonionic surfactants and tightly folded proteins are not anticipated, we hypothesized that intermediate stages of surfactant-induced unfolding could define new interaction mechanisms by which nonionic surfactants can further alter protein conformation.\n\nIn this work, the behavior of three model proteins (human growth hormone, bovine serum albumin, and \u03b2-lactoglobulin) was investigated in the presence of the anionic surfactant sodium dodecylsulfate, the nonionic surfactant \u03b2-dodecylmaltoside, and mixtures of both surfactants. The transitions occurring to the proteins were determined using intrinsic fluorescence spectroscopy and far-UV circular dichroism. Based on these results, we developed a detailed interaction model for human growth hormone. Using nuclear magnetic resonance and contrast-variation small-angle neutron scattering, we studied the amino acid environment and the conformational state of the protein.\n\nThe results demonstrate the key role of surfactant cooperation in defining the conformational state of the proteins, which can shift away or toward the folded state depending on the nonionic-to-ionic surfactant ratio. Dodecylmaltoside, initially a non-interacting surfactant, can unexpectedly associate with sodium dodecylsulfate-unfolded proteins to further impact their conformation at low nonionic-to-ionic surfactant ratio. When this ratio increases, the protein begins to retrieve the folded state. However, the native conformation cannot be fully recovered due to remnant surfactant molecules still adsorbed to the protein. This study demonstrates that the conformational landscape of the protein depends on a delicate interplay between the surfactants, ultimately controlled by the ratio between them, resulting in unpredictable changes in the protein conformation.", "doi": "10.1016/j.jcis.2024.05.157", "pmid": "38838632", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0021-9797(24)01143-3"}], "notes": [], "created": "2024-11-28T14:39:04.822Z", "modified": "2025-10-17T13:03:52.661Z"}, {"entity": "publication", "iuid": "990a4c0efe6a494e853fd554e4896362", "links": {"self": {"href": "https://publications.scilifelab.se/publication/990a4c0efe6a494e853fd554e4896362.json"}, "display": {"href": "https://publications.scilifelab.se/publication/990a4c0efe6a494e853fd554e4896362"}}, "title": "Lowering of the singlet-triplet energy gap via intramolecular exciton-exciton coupling", "authors": [{"family": "Sch\u00e4fer", "given": "Clara", "initials": "C", "orcid": "0000-0001-7634-3980", "researcher": {"href": "https://publications.scilifelab.se/researcher/58fcf0b78e574d5f9a52fcab14632117.json"}}, {"family": "Ringstr\u00f6m", "given": "Rasmus", "initials": "R", "orcid": "0000-0002-3340-957X", "researcher": {"href": "https://publications.scilifelab.se/researcher/196bf7aecdf44f5bbb1797a248cfbca9.json"}}, {"family": "Hanrieder", "given": "J\u00f6rg", "initials": "J", "orcid": "0000-0001-6059-198X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4e65454100674f98bf8f2575093f2441.json"}}, {"family": "Rahm", "given": "Martin", "initials": "M", "orcid": "0000-0001-7645-5923", "researcher": {"href": "https://publications.scilifelab.se/researcher/28b5174b9b294c99862216b7d8ebe91b.json"}}, {"family": "Albinsson", "given": "Bo", "initials": "B", "orcid": "0000-0002-5991-7863", "researcher": {"href": "https://publications.scilifelab.se/researcher/373f9b13c3cf4e05978f223218a388fa.json"}}, {"family": "B\u00f6rjesson", "given": "Karl", "initials": "K", "orcid": "0000-0001-8533-201X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc22ad4eb905493e9ae51616b197edd4.json"}}], "type": "journal-article", "published": "2024-10-08", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "15", "issue": "1", "issn-l": "2041-1723"}, "abstract": null, "doi": "10.1038/s41467-024-53122-7", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2025-11-27T08:07:10.905Z", "modified": "2025-11-27T08:07:11.329Z"}, {"entity": "publication", "iuid": "bb5630d98ea74ad8b637c8b74de8810b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bb5630d98ea74ad8b637c8b74de8810b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bb5630d98ea74ad8b637c8b74de8810b"}}, "title": "Orthogonal Phase Transfer of Oppositely Charged FeII 4L6 Cages.", "authors": [{"family": "Matic", "given": "Ebba S", "initials": "ES", "orcid": "0009-0001-4317-935X", "researcher": {"href": "https://publications.scilifelab.se/researcher/506c8cc8d4d043da8544b4585603d89b.json"}}, {"family": "Bernard", "given": "Maylis", "initials": "M", "orcid": "0009-0003-4498-6588", "researcher": {"href": "https://publications.scilifelab.se/researcher/0e86c7ffe7e24abcb5c5e56871649347.json"}}, {"family": "Jernstedt", "given": "Alexandra J", "initials": "AJ", "orcid": "0009-0003-1890-3419", "researcher": {"href": "https://publications.scilifelab.se/researcher/654166325d634960a573c31fed55ef6f.json"}}, {"family": "Grommet", "given": "Angela B", "initials": "AB", "orcid": "0000-0002-9858-8556", "researcher": {"href": "https://publications.scilifelab.se/researcher/024a4739b4f14f8ea75ee6a80ed79d0d.json"}}], "type": "journal article", "published": "2024-10-07", "journal": {"title": "Chemistry", "issn": "1521-3765", "pages": "e202403411", "issn-l": "0947-6539"}, "abstract": "Coordination cages and their encapsulated cargo can be manoeuvred between immiscible liquid layers in a process referred to as phase transfer. Among the stimuli reported to drive phase transfer, counterion exchange is the most widespread. This method exploits the principle that counterions contribute strongly to the solubility preferences of coordination cages, and involves exchanging hydrophilic and hydrophobic counterions. Nevertheless, phase transfer of anionic cages remains relatively unexplored, as does selective phase transfer of individual cages from mixtures. Here we compare the phase transfer behaviour of two FeII 4L6 cages with the same size and geometry, but with opposite charges. As such, this study presents a rare example wherein an anionic cage undergoes phase transfer upon countercation exchange. We then combine these two cages, and demonstrate that their quantitative separation can be achieved by inducing selective phase transfer of either cage. These results represent unprecedented control over the movement of coordination cages between different physical compartments and are anticipated to inform the development of next-generation supramolecular systems.", "doi": "10.1002/chem.202403411", "pmid": "39373569", "labels": {"Chalmers Mass Spectrometry Infrastructure": "Collaborative", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-27T15:35:16.061Z", "modified": "2025-10-17T13:03:52.674Z"}, {"entity": "publication", "iuid": "158066e96c4d4c778bfeea34d8e5df26", "links": {"self": {"href": "https://publications.scilifelab.se/publication/158066e96c4d4c778bfeea34d8e5df26.json"}, "display": {"href": "https://publications.scilifelab.se/publication/158066e96c4d4c778bfeea34d8e5df26"}}, "title": "Elucidation of cellulose phosphorylation with phytic acid", "authors": [{"family": "Orzan", "given": "Eliott", "initials": "E"}, {"family": "Barrio", "given": "Aitor", "initials": "A"}, {"family": "Spirk", "given": "Stefan", "initials": "S"}, {"family": "Nypel\u00f6", "given": "Tiina", "initials": "T"}], "type": "journal-article", "published": "2024-10-00", "journal": {"title": "Industrial Crops and Products", "issn": "0926-6690", "volume": "218", "pages": "118858", "issn-l": null}, "abstract": null, "doi": "10.1016/j.indcrop.2024.118858", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-13T19:36:31.740Z", "modified": "2025-10-17T13:03:52.695Z"}, {"entity": "publication", "iuid": "fbd027dd45474789badb397607a262ed", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fbd027dd45474789badb397607a262ed.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fbd027dd45474789badb397607a262ed"}}, "title": "A randomized controlled cross-over trial investigating the acute inflammatory and metabolic response after meals based on red meat, fatty fish, or soy protein: the postprandial inflammation in rheumatoid arthritis (PIRA) trial.", "authors": [{"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L", "orcid": "0000-0002-1612-1697", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9d45c7e27274cab907ffd3bc92ccfaf.json"}}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}, {"family": "Gjertsson", "given": "Inger", "initials": "I", "orcid": "0000-0002-9301-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/56e95592e89f43cba8eb30bd32da1cc8.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}], "type": "journal article", "published": "2024-10-00", "journal": {"title": "Eur J Nutr", "issn": "1436-6207", "volume": "63", "issue": "7", "pages": "2631-2642", "issn-l": null}, "abstract": "Rheumatoid Arthritis (RA) has a point prevalence of around 20 million people worldwide. Patients with RA often believe that food intake affects disease activity, and that intake of red meat aggravate symptoms. The main objective of the Postprandial Inflammation in Rheumatoid Arthritis (PIRA) trial was to assess whether postprandial inflammation and serum lipid profile are affected differently by a meal including red meat, fatty fish, or a soy protein (vegan) meal.\n\nUsing a randomized controlled crossover design, 25 patients were assigned to eat isocaloric hamburger meals consisting of red meat (60% beef, 40% pork), fatty fish (salmon), or soy protein for breakfast. Blood samples were taken before meals and at intervals up to 5 h postprandial. The analysis included the inflammation marker interleukin 6 (IL-6) and serum lipids.\n\nNo significant differences in postprandial IL-6 or triglyceride concentrations were found between meals. However, the area under the curve of very low density lipoprotein (VLDL) particle counts, as well as VLDL-4-bound cholesterol, triglycerides, and phospholipids, was higher after the fatty fish compared to both red meat and soy protein.\n\nPostprandial inflammation assessed by IL-6 did not indicate any acute negative effects of red meat intake compared to fatty fish- or soy protein in patients with RA. The fatty fish meal resulted in a higher number of VLDL-particles and more lipids in the form of small VLDL particles compared to the other protein sources.", "doi": "10.1007/s00394-024-03451-6", "pmid": "38935139", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11490451"}, {"db": "pii", "key": "10.1007/s00394-024-03451-6"}], "notes": [], "created": "2024-11-28T14:39:02.189Z", "modified": "2025-10-17T13:03:52.709Z"}, {"entity": "publication", "iuid": "fb8db9dbd40b48c8bdcd45796c224b3b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fb8db9dbd40b48c8bdcd45796c224b3b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fb8db9dbd40b48c8bdcd45796c224b3b"}}, "title": "Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning.", "authors": [{"family": "Torodii", "given": "Daria", "initials": "D", "orcid": "0000-0002-5436-9503", "researcher": {"href": "https://publications.scilifelab.se/researcher/39e7638bc1224e9bbeecae7cc64c482f.json"}}, {"family": "Holmes", "given": "Jacob B", "initials": "JB", "orcid": "0000-0003-0137-8382", "researcher": {"href": "https://publications.scilifelab.se/researcher/b1b84a958a2044edac919b0fdc65a5ee.json"}}, {"family": "Moutzouri", "given": "Pinelopi", "initials": "P", "orcid": "0000-0002-5279-9913", "researcher": {"href": "https://publications.scilifelab.se/researcher/181474f0fa464ff393cef32c9022d9a5.json"}}, {"family": "Nilsson Lill", "given": "Sten O", "initials": "SO", "orcid": "0000-0003-4818-8084", "researcher": {"href": "https://publications.scilifelab.se/researcher/cfd56684d22a4c329b98cb1d352e9e1b.json"}}, {"family": "Cordova", "given": "Manuel", "initials": "M", "orcid": "0000-0002-8722-6541", "researcher": {"href": "https://publications.scilifelab.se/researcher/edb1d673895f4e54a2c6c15c4e632c53.json"}}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Grohe", "given": "Kristof", "initials": "K", "orcid": "0000-0002-3388-4741", "researcher": {"href": "https://publications.scilifelab.se/researcher/0b0bb68ef1204e4d99fd4acee3fe5471.json"}}, {"family": "Wegner", "given": "Sebastian", "initials": "S", "orcid": "0000-0003-4556-1920", "researcher": {"href": "https://publications.scilifelab.se/researcher/b2f3c395447c4a20b9a2bcf6e2defa60.json"}}, {"family": "Putra", "given": "Okky Dwichandra", "initials": "OD", "orcid": "0000-0002-6968-1858", "researcher": {"href": "https://publications.scilifelab.se/researcher/6f22d226c3664a9f81990d2a235e0e76.json"}}, {"family": "Norberg", "given": "Stefan", "initials": "S"}, {"family": "Welinder", "given": "Anette", "initials": "A"}, {"family": "Schantz", "given": "Staffan", "initials": "S", "orcid": "0000-0002-0136-4856", "researcher": {"href": "https://publications.scilifelab.se/researcher/d80e21a364f4412db2e0b837853e870c.json"}}, {"family": "Emsley", "given": "Lyndon", "initials": "L", "orcid": "0000-0003-1360-2572", "researcher": {"href": "https://publications.scilifelab.se/researcher/d035a7c9c3c34fbda5feaa334a550910.json"}}], "type": "journal article", "published": "2024-09-19", "journal": {"title": "Faraday Discuss.", "issn": "1364-5498", "issn-l": "1359-6640"}, "abstract": "The recent development of ultra-fast magic-angle spinning (MAS) (>100 kHz) provides new opportunities for structural characterization in solids. Here, we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutical ingredient. To do this, we take advantage of 1H resolution improvement at ultra-fast MAS and use solely 1H-detected experiments and machine learning methods to assign all the experimental proton and carbon chemical shifts. This framework provides a new tool for elucidating chemical information from crystalline samples with limited sample volume and yields remarkably faster acquisition times compared to 13C-detected experiments, without the need to employ dynamic nuclear polarization.", "doi": "10.1039/d4fd00076e", "pmid": "39297322", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC11411500"}], "notes": [], "created": "2024-11-28T14:37:20.219Z", "modified": "2025-10-17T13:03:52.733Z"}, {"entity": "publication", "iuid": "b8144a1df1194cd194240a7128e3f674", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b8144a1df1194cd194240a7128e3f674.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b8144a1df1194cd194240a7128e3f674"}}, "title": "Cooperative folding as a molecular switch in an evolved antibody binder.", "authors": [{"family": "J\u00f6nsson", "given": "Malin", "initials": "M"}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "Nagy", "given": "Tam\u00e1s Mil\u00e1n", "initials": "TM"}, {"family": "von Witting", "given": "Emma", "initials": "E"}, {"family": "L\u00f6fblom", "given": "John", "initials": "J"}, {"family": "Nam", "given": "Kwangho", "initials": "K"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}, {"family": "Hober", "given": "Sophia", "initials": "S"}], "type": "journal article", "published": "2024-09-19", "journal": {"title": "J. Biol. Chem.", "issn": "1083-351X", "volume": "300", "issue": "11", "pages": "107795", "issn-l": "0021-9258"}, "abstract": "Designing proteins with tunable activities from easily accessible external cues remains a biotechnological challenge. Here, we set out to create a small antibody-binding domain equipped with a molecular switch inspired by the allosteric response to calcium seen in naturally derived proteins like calmodulin. We have focused on one of the three domains of Protein G that show inherent affinity to antibodies. By combining a semi-rational protein design with directed evolution, we engineered novel variants containing a calcium-binding loop rendering the inherent antibody affinity calcium-dependent. The evolved variants resulted from a designed selection strategy subjecting them to negative and positive selection pressures focused on conditional antibody binding. Hence, these variants contains molecular \"on/off\" switches, controlling the target affinity towards antibody fragments simply by the presence or absence of calcium. From NMR spectroscopy we found that the molecular mechanism underlying the evolved switching behavior was a coupled calcium-binding and folding event where the target binding surface was intact and functional only in the presence of bound calcium. Notably, it was observed that the response to the employed selection pressures gave rise to the evolution of a cooperative folding mechanism. This observation illustrates why the cooperative folding reaction is an effective solution seen repeatedly in the natural evolution of fine-tuned macromolecular recognition. Engineering binding moieties to confer conditional target interaction has great potential due to the exquisite interaction control that is tunable to application requirements. Improved understanding of the molecular mechanisms behind regulated interactions is crucial to unlock how to engineer switchable proteins useful in a variety of biotechnological applications.", "doi": "10.1016/j.jbc.2024.107795", "pmid": "39305954", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11532951"}, {"db": "pii", "key": "S0021-9258(24)02296-8"}], "notes": [], "created": "2024-11-13T19:36:47.756Z", "modified": "2025-10-17T13:03:52.763Z"}, {"entity": "publication", "iuid": "f890cbfcb3e2469598263044fb5b9b8f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f890cbfcb3e2469598263044fb5b9b8f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f890cbfcb3e2469598263044fb5b9b8f"}}, "title": "The Influence of Disulfide, Thioacetal and Lanthionine-Bridges on the Conformation of a Macrocyclic Peptide.", "authors": [{"family": "Darling", "given": "William T P", "initials": "WTP", "orcid": "0009-0009-3161-8210", "researcher": {"href": "https://publications.scilifelab.se/researcher/c31a37663ab34a4a902fe0f406c0e761.json"}}, {"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Cook", "given": "Declan T", "initials": "DT", "orcid": "0009-0006-4015-2545", "researcher": {"href": "https://publications.scilifelab.se/researcher/5c079317b3ab4e40b5514340f171b7b0.json"}}, {"family": "Aliev", "given": "Abil E", "initials": "AE", "orcid": "0000-0001-8725-3550", "researcher": {"href": "https://publications.scilifelab.se/researcher/a0b7706647034f83a000bee60f87e6f9.json"}}, {"family": "Caron", "given": "Laurent", "initials": "L"}, {"family": "Humphrys", "given": "Emily J", "initials": "EJ"}, {"family": "Figueiredo", "given": "Angelo Miguel", "initials": "AM", "orcid": "0000-0001-7039-5341", "researcher": {"href": "https://publications.scilifelab.se/researcher/e6442b5d89864dd4a1dfe6c1701529db.json"}}, {"family": "Hansen", "given": "D Flemming", "initials": "DF", "orcid": "0000-0003-0891-220X", "researcher": {"href": "https://publications.scilifelab.se/researcher/c46b312239f344e1bae145aa591151f3.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Tabor", "given": "Alethea B", "initials": "AB", "orcid": "0000-0001-8216-0347", "researcher": {"href": "https://publications.scilifelab.se/researcher/7fd64bbc245c4effa4ae70b49cfec7ec.json"}}], "type": "journal article", "published": "2024-09-05", "journal": {"title": "Chemistry", "issn": "1521-3765", "volume": "30", "issue": "50", "pages": "e202401654", "issn-l": "0947-6539"}, "abstract": "Cyclisation of peptides by forming thioether (lanthionine), disulfide (cystine) or methylene thioacetal bridges between side chains is established as an important tool to stabilise a given structure, enhance metabolic stability and optimise both potency and selectivity. However, a systematic comparative study of the effects of differing bridging modalities on peptide conformation has not previously been carried out. In this paper, we have used the NMR deconvolution algorithm, NAMFIS, to determine the conformational ensembles, in aqueous solution, of three cyclic analogues of angiotensin(1-7), incorporating either disulfide, or non-reducible thioether or methylene thioacetal bridges. We demonstrate that the major solution conformations are conserved between the different bridged peptides, but the distribution of conformations differs appreciably. This suggests that subtle differences in ring size and bridging structure can be exploited to fine-tune the conformational properties of cyclic peptides, which may modulate their bioactivities.", "doi": "10.1002/chem.202401654", "pmid": "38953277", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:38:06.602Z", "modified": "2025-10-17T13:03:52.776Z"}, {"entity": "publication", "iuid": "8b60998a58ca4df0b7d3bf9492f3b5e2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8b60998a58ca4df0b7d3bf9492f3b5e2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8b60998a58ca4df0b7d3bf9492f3b5e2"}}, "title": "Kraft pulping of model wood chips: local impact of process conditions on hardwood delignification and xylan retention", "authors": [{"family": "Marion de Godoy", "given": "Carolina", "initials": "C", "orcid": "0000-0003-4143-4801", "researcher": {"href": "https://publications.scilifelab.se/researcher/e51b90bfd859407cb74e6640249dcc44.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2024-08-27", "journal": {"issn": "0018-3830", "volume": "78", "issue": "8", "pages": "446-458", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2024-0033", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:38:57.121Z", "modified": "2025-10-17T13:03:52.788Z"}, {"entity": "publication", "iuid": "8be234a9d4b0480085a9083481ef2b36", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8be234a9d4b0480085a9083481ef2b36.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8be234a9d4b0480085a9083481ef2b36"}}, "title": "Intensified, Kilogram-Scaled, and Environment-Friendly: Chemoenzymatic Synthesis of Bio-Based Acylated Hydroxystyrenes.", "authors": [{"family": "Petermeier", "given": "Philipp", "initials": "P", "orcid": "0000-0002-5007-9808", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8f117ca62e7490e99e0e43d13935068.json"}}, {"family": "Dom\u00ednguez de Mar\u00eda", "given": "Pablo", "initials": "P"}, {"family": "Bystr\u00f6m", "given": "Emil", "initials": "E"}, {"family": "Kara", "given": "Selin", "initials": "S", "orcid": "0000-0001-6754-2814", "researcher": {"href": "https://publications.scilifelab.se/researcher/a373f7f4e8af496caff4facbb89912db.json"}}], "type": "journal article", "published": "2024-08-26", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "volume": "12", "issue": "34", "pages": "12869-12878", "issn-l": "2168-0485"}, "abstract": "Lignin-derived styrene derivatives are versatile building blocks for the manufacture of biobased polymers. As shown previously, phenol-protected hydroxystyrenes are accessible under industrially sound conditions (>100 g L-1, >95% yield) by subjecting biogenic phenolic acids to enzymatic decarboxylation and base-catalyzed acylation in nonaqueous media (wet cyclopentyl methyl ether, CPME). Herein, we demonstrate the production of 1 kg of 4-acetoxy-3-methoxy-styrene in a 10 L reactor and present practical adjustments to the up- and downstream processing that warrant a straightforward process and high isolated yields. Additionally, an environmental assessment is conducted, starting with a thorough E factor analysis to identify the sources that contribute most to the environmental burden (solvent and downstream processing). Also, the total CO2 production of the process is studied, including contributions from energy use and the treatment of generated wastes. The energy impact is evaluated through thermodynamic analysis, and the environmental footprint contributions by wastes-organic and aqueous fractions-are assessed based on CO2 emissions from solvent incineration and wastewater treatment, respectively. Overall, the holistic assessment of the process, its optimization, scale-up, product isolation, and environmental analysis indicate the feasibility of multistep chemoenzymatic reactions to deliver high-volume, low-value chemicals from biorefineries.", "doi": "10.1021/acssuschemeng.4c03648", "pmid": "39211381", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11351705"}], "notes": [], "created": "2024-11-13T19:36:25.990Z", "modified": "2025-10-17T13:03:52.800Z"}, {"entity": "publication", "iuid": "9b1da40f5fa8409786e5bb459a503b48", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9b1da40f5fa8409786e5bb459a503b48.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9b1da40f5fa8409786e5bb459a503b48"}}, "title": "Blending Samples to Increase Accuracy and Precision of 1H NMR Urine Metabolomics.", "authors": [{"family": "Bay Nord", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Lindqvist", "given": "Helen", "initials": "H"}, {"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}], "type": "journal article", "published": "2024-08-13", "journal": {"title": "Anal. Chem.", "issn": "1520-6882", "volume": "96", "issue": "32", "pages": "13078-13085", "issn-l": "0003-2700"}, "abstract": "Urine is an equally attractive biofluid for metabolomics analysis, as it is a challenging matrix analytically. Accurate urine metabolite concentration estimates by Nuclear Magnetic Resonance (NMR) are hampered by pH and ionic strength differences between samples, resulting in large peak shift variability. Here we show that calculating the spectra of original samples from mixtures of samples using linear algebra reduces the shift problems and makes various error estimates possible. Since the use of two-dimensional (2D) NMR to confirm metabolite annotations is effectively impossible to employ on every sample of large sample sets, stabilization of metabolite peak positions increases the confidence in identifying metabolites, avoiding the pitfall of oranges-to-apples comparisons.", "doi": "10.1021/acs.analchem.4c01532", "pmid": "39084612", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC11325295"}], "notes": [], "created": "2024-11-28T14:37:14.745Z", "modified": "2025-11-27T07:59:45.161Z"}, {"entity": "publication", "iuid": "e45d50497d0a46859df9cff25bf95fda", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e45d50497d0a46859df9cff25bf95fda.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e45d50497d0a46859df9cff25bf95fda"}}, "title": "Magnesium induced structural reorganization in the active site of adenylate kinase.", "authors": [{"family": "Nam", "given": "Kwangho", "initials": "K", "orcid": "0000-0003-0723-7839", "researcher": {"href": "https://publications.scilifelab.se/researcher/29b33d801f244b6aac48a9d626962770.json"}}, {"family": "Thodika", "given": "Abdul Raafik Arattu", "initials": "ARA", "orcid": "0009-0001-4973-5265", "researcher": {"href": "https://publications.scilifelab.se/researcher/e85cd5c166044d3fb45c07ca33ebc2e9.json"}}, {"family": "Tischlik", "given": "Sonja", "initials": "S", "orcid": "0000-0001-7518-2441", "researcher": {"href": "https://publications.scilifelab.se/researcher/d2677763e4c64cca828e8ae78a1b4645.json"}}, {"family": "Phoeurk", "given": "Chanrith", "initials": "C", "orcid": "0000-0002-8025-4232", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec49e730932846aa96826a5fffbab6c5.json"}}, {"family": "Nagy", "given": "Tam\u00e1s Mil\u00e1n", "initials": "TM", "orcid": "0000-0003-4766-1992", "researcher": {"href": "https://publications.scilifelab.se/researcher/22a9fd6e6a4e46b2ae2bc0166f62e092.json"}}, {"family": "Schierholz", "given": "L\u00e9on", "initials": "L"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "Rogne", "given": "Per", "initials": "P", "orcid": "0000-0002-3687-9200", "researcher": {"href": "https://publications.scilifelab.se/researcher/31042ecc88a94cd6b97cef0508da93fd.json"}}, {"family": "Drescher", "given": "Malte", "initials": "M", "orcid": "0000-0002-3571-3452", "researcher": {"href": "https://publications.scilifelab.se/researcher/35108424964e43fbba3e749d8eca0b5b.json"}}, {"family": "Sauer-Eriksson", "given": "A Elisabeth", "initials": "AE", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2024-08-09", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "10", "issue": "32", "pages": "eado5504", "issn-l": "2375-2548"}, "abstract": "Phosphoryl transfer is a fundamental reaction in cellular signaling and metabolism that requires Mg2+ as an essential cofactor. While the primary function of Mg2+ is electrostatic activation of substrates, such as ATP, the full spectrum of catalytic mechanisms exerted by Mg2+ is not known. In this study, we integrate structural biology methods, molecular dynamic (MD) simulations, phylogeny, and enzymology assays to provide molecular insights into Mg2+-dependent structural reorganization in the active site of the metabolic enzyme adenylate kinase. Our results demonstrate that Mg2+ induces a conformational rearrangement of the substrates (ATP and ADP), resulting in a 30\u00b0 adjustment of the angle essential for reversible phosphoryl transfer, thereby optimizing it for catalysis. MD simulations revealed transitions between conformational substates that link the fluctuation of the angle to large-scale enzyme dynamics. The findings contribute detailed insight into Mg2+ activation of enzymes and may be relevant for reversible and irreversible phosphoryl transfer reactions.", "doi": "10.1126/sciadv.ado5504", "pmid": "39121211", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11313852"}], "notes": [], "created": "2024-11-13T19:36:50.332Z", "modified": "2025-10-17T13:03:52.837Z"}, {"entity": "publication", "iuid": "27e75f4b11e147c5945c8c984558b6db", "links": {"self": {"href": "https://publications.scilifelab.se/publication/27e75f4b11e147c5945c8c984558b6db.json"}, "display": {"href": "https://publications.scilifelab.se/publication/27e75f4b11e147c5945c8c984558b6db"}}, "title": "Spatiotemporal Release of Singlet Oxygen in Low Molecular Weight Organo-Gels Upon Thermal or Photochemical External Stimuli.", "authors": [{"family": "Sandelin", "given": "Emil", "initials": "E"}, {"family": "Schilling", "given": "Leonard", "initials": "L"}, {"family": "Saha", "given": "Ekata", "initials": "E"}, {"family": "Ruiu", "given": "Andrea", "initials": "A"}, {"family": "Neutze", "given": "Richard", "initials": "R"}, {"family": "Sund\u00e9n", "given": "Henrik", "initials": "H"}, {"family": "Wallentin", "given": "Carl-Johan", "initials": "CJ", "orcid": "0000-0003-1983-9378", "researcher": {"href": "https://publications.scilifelab.se/researcher/0d4b6485feff4a06ac93abf1e9395fab.json"}}], "type": "journal article", "published": "2024-08-00", "journal": {"title": "Small", "issn": "1613-6829", "volume": "20", "issue": "35", "pages": "e2400827", "issn-l": "1613-6810"}, "abstract": "The first example of a material capable of spatiotemporal catch and release of singlet oxygen (1O2) in gel phase is presented. Several low molecular weight organogelators based around an oxotriphenylhexanoate (OTHO) core are developed and optimized with regard to; their gelation properties, and ability of releasing 1O2 upon thermal and/or photochemical external stimuli, in both gel phase and solution. Remarkably, reversible phase transitioning between the gel and solution phase are also demonstrated. Taken together two complementary modes of releasing 1O2, one thermally controlled over time, and one rapid release by means of photochemical stimuli is disclosed. These findings represent the first phase reversible system where function and aggregation properties can be controlled independently, and thus pave the way for novel applications in material sciences as well as in life sciences.", "doi": "10.1002/smll.202400827", "pmid": "38660701", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:38:14.040Z", "modified": "2025-10-17T13:03:52.867Z"}, {"entity": "publication", "iuid": "470347c31389422b94caffc7940caad0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/470347c31389422b94caffc7940caad0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/470347c31389422b94caffc7940caad0"}}, "title": "Separate hydrolysis and fermentation of softwood bark pretreated with 2-naphthol by steam explosion.", "authors": [{"family": "Averheim", "given": "Andreas", "initials": "A"}, {"family": "Stagge", "given": "Stefan", "initials": "S"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Larsson", "given": "Sylvia H", "initials": "SH"}, {"family": "Thyrel", "given": "Mikael", "initials": "M"}], "type": "journal article", "published": "2024-07-17", "journal": {"title": "Biotechnol Biofuels Bioprod", "issn": "2731-3654", "volume": "17", "issue": "1", "pages": "102", "issn-l": null}, "abstract": "2-Naphthol, a carbocation scavenger, is known to mitigate lignin condensation during the acidic processing of lignocellulosic biomass, which may benefit downstream processing of the resulting materials. Consequently, various raw materials have demonstrated improved enzymatic saccharification yields for substrates pretreated through autohydrolysis and dilute acid hydrolysis in the presence of 2-naphthol. However, 2-naphthol is toxic to ethanol-producing organisms, which may hinder its potential application. Little is known about the implications of 2-naphthol in combination with the pretreatment of softwood bark during continuous steam explosion in an industrially scalable system.\n\nThe 2-naphthol-pretreated softwood bark was examined through spectroscopic techniques and subjected to separate hydrolysis and fermentation along with a reference excluding the scavenger and a detoxified sample washed with ethanol. The extractions of the pretreated materials with water resulted in a lower aromatic content in the extracts and stronger FTIR signals, possibly related to guaiacyl lignin, in the nonextractable residue when 2-naphthol was used during pretreatment. In addition, cyclohexane/acetone (9:1) extraction revealed the presence of pristine 2-naphthol in the extracts and increased aromatic content of the nonextractable residue detectable by NMR for the scavenger-pretreated materials. Whole-slurry enzymatic saccharification at 12% solids loading revealed that elevated saccharification recoveries after 48 h could not be achieved with the help of the scavenger. Glucose concentrations of 16.9 (reference) and 15.8 g/l (2-naphthol) could be obtained after 48 h of hydrolysis. However, increased inhibition during fermentation of the scavenger-pretreated hydrolysate, indicated by yeast cell growth, was slight and could be entirely overcome by the detoxification stage. The ethanol yields from fermentable sugars after 24 h were 0.45 (reference), 0.45 (2-naphthol), and 0.49 g/g (2-naphthol, detoxified).\n\nThe carbocation scavenger 2-naphthol did not increase the saccharification yield of softwood bark pretreated in an industrially scalable system for continuous steam explosion. On the other hand, it was shown that the scavenger's inhibitory effects on fermenting microorganisms can be overcome by controlling the pretreatment conditions to avoid cross-inhibition or detoxifying the substrates through ethanol washing. This study underlines the need to jointly optimize all the main processing steps.", "doi": "10.1186/s13068-024-02552-y", "pmid": "39020440", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC11253379"}, {"db": "pii", "key": "10.1186/s13068-024-02552-y"}], "notes": [], "created": "2024-11-13T19:36:42.378Z", "modified": "2025-10-17T13:03:52.878Z"}, {"entity": "publication", "iuid": "79a43adcf6d64aafb8a15263d6e7a036", "links": {"self": {"href": "https://publications.scilifelab.se/publication/79a43adcf6d64aafb8a15263d6e7a036.json"}, "display": {"href": "https://publications.scilifelab.se/publication/79a43adcf6d64aafb8a15263d6e7a036"}}, "title": "Salivary Proteins and Metabolites as Caries Biomarkers in Adolescents.", "authors": [{"family": "Havsed", "given": "Kristian", "initials": "K"}, {"family": "Carda-Di\u00e9guez", "given": "Miguel", "initials": "M"}, {"family": "Isaksson", "given": "Helen", "initials": "H"}, {"family": "Stensson", "given": "Malin", "initials": "M"}, {"family": "Carlsson", "given": "Emma", "initials": "E"}, {"family": "Jansson", "given": "Henrik", "initials": "H"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Nord", "given": "Anders Bay", "initials": "AB"}, {"family": "Wickstr\u00f6m", "given": "Claes", "initials": "C"}, {"family": "Mira", "given": "Alex", "initials": "A"}], "type": "journal article", "published": "2024-07-17", "journal": {"title": "Caries Res", "issn": "1421-976X", "pages": "1-16", "issn-l": null}, "abstract": "The identification of salivary molecules that can be associated to dental caries could provide insights about caries risk and offer valuable information to develop caries prediction models. However, the search for a universal caries biomarker has proven elusive due to the multifactorial nature of this oral disease. We have therefore performed a systematic effort to identify caries-associated metabolites and proteins in saliva samples from adolescents that had a caries experience and those that were caries-free.\n\nQuantification of approximately 100 molecules was performed by the use of a wide range of techniques, ranging from nuclear magnetic resonance metabolomics to ELISA, Luminex or colorimetric assays, as well as clinical features like plaque accumulation and gingival index. In addition, simplified dietary and oral hygiene habits questionnaires were also obtained.\n\nThe caries-free group had significantly lower consumption of sweetened beverages and higher tooth brushing frequency. Surprisingly, very few compounds were found to individually provide discriminatory power between caries-experienced and caries-free individuals. The data analysis revealed several potential reasons that could underly this lack of association value with caries, including differences in metabolite concentrations throughout the day, a lack of correlation between metabolite concentrations in plaque and saliva, or sex-related differences, among others. However, when multiple compounds were combined by multivariate analysis and random forest modeling, a combination of 3-5 compounds were found to provide good prediction models for morning (with an AUC accuracy of 0.87) and especially afternoon samples (AUC = 0.93).\n\nWhile few salivary biomarkers could differentiate between caries-free and caries-experienced adolescents, a combination of markers proved effective, particularly in afternoon samples. To predict caries risk, these biomarkers should be validated in larger cohorts and longitudinal settings, considering factors such as gender differences, and variations in oral hygiene and diet.", "doi": "10.1159/000540090", "pmid": "38972309", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "000540090"}], "notes": [], "created": "2024-11-28T14:36:43.087Z", "modified": "2025-10-17T13:03:52.894Z"}, {"entity": "publication", "iuid": "f6952d433d3d4a739c73bcfe7118c1ae", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f6952d433d3d4a739c73bcfe7118c1ae.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f6952d433d3d4a739c73bcfe7118c1ae"}}, "title": "Insights into mechanisms of MALT1 allostery from NMR and AlphaFold dynamic analyses.", "authors": [{"family": "Wallerstein", "given": "Johan", "initials": "J"}, {"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Levkovets", "given": "Maria", "initials": "M", "orcid": "0000-0002-1805-9057", "researcher": {"href": "https://publications.scilifelab.se/researcher/cf8cc61d91474483ab51728701d2f75a.json"}}, {"family": "Lesovoy", "given": "Dmitry", "initials": "D"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Mirabello", "given": "Claudio", "initials": "C", "orcid": "0000-0001-7868-034X", "researcher": {"href": "https://publications.scilifelab.se/researcher/00052b54a3d24fd4a6e648f987d15e5f.json"}}, {"family": "Wallner", "given": "Bj\u00f6rn", "initials": "B", "orcid": "0000-0002-3772-8279", "researcher": {"href": "https://publications.scilifelab.se/researcher/108086b7b06e4247b332ff4a119b97a5.json"}}, {"family": "Sun", "given": "Renhua", "initials": "R", "orcid": "0000-0002-8203-4946", "researcher": {"href": "https://publications.scilifelab.se/researcher/f639c1a9dca647c0b583ce74ab398f02.json"}}, {"family": "Sandalova", "given": "Tatyana", "initials": "T", "orcid": "0000-0002-7694-6420", "researcher": {"href": "https://publications.scilifelab.se/researcher/8adca17a49fc47b696cb2b2795f83e6f.json"}}, {"family": "Agback", "given": "Peter", "initials": "P", "orcid": "0000-0003-2226-0746", "researcher": {"href": "https://publications.scilifelab.se/researcher/84e8e871e8224c9898ad1cfa71481399.json"}}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Achour", "given": "Adnane", "initials": "A", "orcid": "0000-0003-0432-710X", "researcher": {"href": "https://publications.scilifelab.se/researcher/39682601d1a24f5ba1d103bf74c9acbd.json"}}, {"family": "Agback", "given": "Tatiana", "initials": "T", "orcid": "0000-0003-1325-6024", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ded0891ca3d4bdda4082ffa347ca37a.json"}}, {"family": "Orekhov", "given": "Vladislav", "initials": "V", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal article", "published": "2024-07-16", "journal": {"title": "Commun Biol", "issn": "2399-3642", "volume": "7", "issue": "1", "pages": "868", "issn-l": "2399-3642"}, "abstract": "Mucosa-associated lymphoid tissue lymphoma-translocation protein 1 (MALT1) is an attractive target for the development of modulatory compounds in the treatment of lymphoma and other cancers. While the three-dimensional structure of MALT1 has been previously determined through X-ray analysis, its dynamic behaviour in solution has remained unexplored. We present here dynamic analyses of the apo MALT1 form along with the E549A mutation. This investigation used NMR 15N relaxation and NOE measurements between side-chain methyl groups. Our findings confirm that MALT1 exists as a monomer in solution, and demonstrate that the domains display semi-independent movements in relation to each other. Our dynamic study, covering multiple time scales, along with the assessment of conformational populations by Molecular Dynamic simulations, Alpha Fold modelling and PCA analysis, put the side chain of residue W580 in an inward position, shedding light at potential mechanisms underlying the allosteric regulation of this enzyme.", "doi": "10.1038/s42003-024-06558-y", "pmid": "39014105", "labels": {"Bioinformatics Support, Infrastructure and Training": "Technology development", "Bioinformatics (NBIS)": "Technology development", "Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC11252132"}, {"db": "pii", "key": "10.1038/s42003-024-06558-y"}], "notes": [], "created": "2024-08-06T09:19:26.577Z", "modified": "2025-10-17T13:03:52.905Z"}, {"entity": "publication", "iuid": "de8c288b0adc450ab262b8740e477a86", "links": {"self": {"href": "https://publications.scilifelab.se/publication/de8c288b0adc450ab262b8740e477a86.json"}, "display": {"href": "https://publications.scilifelab.se/publication/de8c288b0adc450ab262b8740e477a86"}}, "title": "Small molecules dominate organic phosphorus in NaOH-EDTA extracts of soils as determined by 31P NMR.", "authors": [{"family": "Haddad", "given": "Lenny", "initials": "L"}, {"family": "Vincent", "given": "Andrea G", "initials": "AG"}, {"family": "Giesler", "given": "Reiner", "initials": "R"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal article", "published": "2024-06-25", "journal": {"title": "Sci. Total Environ.", "issn": "1879-1026", "volume": "931", "pages": "172496", "issn-l": "0048-9697"}, "abstract": "Understanding the composition of organic phosphorus (P) in soils is relevant to various disciplines, from agricultural sciences to ecology. Despite past efforts, the precise nature of soil organic P remains an enigma, especially that of the orthophosphate monoesters, which dominate 31P NMR spectra of NaOH-EDTA extracts of soils worldwide. The monoester region often exhibits an unidentified, broad background believed to represent high molecular weight (MW) P. We investigated this monoester background using 1D 31P NMR and 2D 1H31P NMR, as well as 31P transverse relaxation (T2) measurements to calculate its intrinsic linewidth and relate it to MW. Analyzing seven soils from different ecosystems, we observed linewidths of 0.5 to 3 Hz for resolved monoester signals and the background, indicating that it consists of many, possibly >100, sharp signals associated with small (<1.5 kDa) organic P molecules. This result was further supported by 2D 1H31P NMR spectra revealing signals not resolved in the 1D spectra. Our findings align with 31P NMR studies detecting background signals in soil-free samples and modern evidence that alkali-soluble soil organic matter consists of self-assemblies of small organic compounds mimicking large molecules.", "doi": "10.1016/j.scitotenv.2024.172496", "pmid": "38636859", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0048-9697(24)02642-1"}], "notes": [], "created": "2024-11-13T19:35:29.646Z", "modified": "2025-10-17T13:03:52.917Z"}, {"entity": "publication", "iuid": "7b80799f2d09404081e5bb56c978770b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7b80799f2d09404081e5bb56c978770b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7b80799f2d09404081e5bb56c978770b"}}, "title": "Taming Molecular Folding: Anion-Templated Foldamers with Tunable Quaternary Structures.", "authors": [{"family": "John", "given": "Eric A", "initials": "EA"}, {"family": "Riel", "given": "Asia Marie S", "initials": "AMS"}, {"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Ray", "given": "Debmalya", "initials": "D"}, {"family": "Decato", "given": "Daniel A", "initials": "DA"}, {"family": "Boller", "given": "Madeleine", "initials": "M"}, {"family": "Takacs", "given": "Zoltan", "initials": "Z"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Bryantsev", "given": "Vyacheslav S", "initials": "VS", "orcid": "0000-0002-6501-6594", "researcher": {"href": "https://publications.scilifelab.se/researcher/0bbc97e2dbae4ba09b82c1047846d4ee.json"}}, {"family": "Berryman", "given": "Orion B", "initials": "OB", "orcid": "0000-0002-0324-484X", "researcher": {"href": "https://publications.scilifelab.se/researcher/061741875e4b4e818a8298896f0de328.json"}}], "type": "journal article", "published": "2024-06-06", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "issn-l": "0002-7863"}, "abstract": "Higher-order foldamers represent a unique class of supramolecules at the forefront of molecular design. Herein we control quaternary folding using a novel approach that combines halogen bonding (XBing) and hydrogen bonding (HBing). We present the first anion-templated double helices induced by halogen bonds (XBs) and stabilized by \"hydrogen bond enhanced halogen bonds\" (HBeXBs). Our findings demonstrate that the number and orientation of hydrogen bond (HB) and XB donors significantly affect the quaternary structure and guest selectivity of two similar oligomers. This research offers new design elements to engineer foldamers and tailor their quaternary structure for specific guest binding.", "doi": "10.1021/jacs.3c14820", "pmid": "38842125", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:36:34.288Z", "modified": "2025-10-17T13:03:52.929Z"}, {"entity": "publication", "iuid": "e02e69ef5a28445c965b3744b61eb986", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e02e69ef5a28445c965b3744b61eb986.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e02e69ef5a28445c965b3744b61eb986"}}, "title": "Cellulose gelation in aqueous hydroxide solutions by CO2(g): Fact and theory", "authors": [{"family": "Naserifar", "given": "Shirin", "initials": "S", "orcid": "0000-0003-4111-2634", "researcher": {"href": "https://publications.scilifelab.se/researcher/1dfa0c9f5427472a93aaa16e2fe0346d.json"}}, {"family": "Karna", "given": "Nabin Kumar", "initials": "NK", "orcid": "0000-0002-2496-9647", "researcher": {"href": "https://publications.scilifelab.se/researcher/77473390efd9439aaedadd325351de83.json"}}, {"family": "Kozlowski", "given": "Aleksandra Maria", "initials": "AM", "orcid": "0000-0002-3053-9854", "researcher": {"href": "https://publications.scilifelab.se/researcher/2617d05858a44b4f808fd59cd1d5c520.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal-article", "published": "2024-06-00", "journal": {"title": "Carbohydrate Polymer Technologies and Applications", "issn": "2666-8939", "volume": "7", "pages": "100514", "issn-l": null}, "abstract": null, "doi": "10.1016/j.carpta.2024.100514", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-13T19:36:35.612Z", "modified": "2025-10-17T13:03:52.942Z"}, {"entity": "publication", "iuid": "733098b953924c518563f4dc3fc01f74", "links": {"self": {"href": "https://publications.scilifelab.se/publication/733098b953924c518563f4dc3fc01f74.json"}, "display": {"href": "https://publications.scilifelab.se/publication/733098b953924c518563f4dc3fc01f74"}}, "title": "Structural conversion of the spidroin C-terminal domain during assembly of spider silk fibers.", "authors": [{"family": "De Oliveira", "given": "Danilo Hirabae", "initials": "DH"}, {"family": "Gowda", "given": "Vasantha", "initials": "V"}, {"family": "Sparrman", "given": "Tobias", "initials": "T"}, {"family": "Gustafsson", "given": "Linnea", "initials": "L", "orcid": "0000-0002-8925-2815", "researcher": {"href": "https://publications.scilifelab.se/researcher/3e3c43a438b24bb0a6c38e280b766139.json"}}, {"family": "Sanches Pires", "given": "Rodrigo", "initials": "R", "orcid": "0000-0001-6038-5684", "researcher": {"href": "https://publications.scilifelab.se/researcher/32b029c89af144d8ab7ca1baabde8779.json"}}, {"family": "Riekel", "given": "Christian", "initials": "C", "orcid": "0000-0003-2025-5118", "researcher": {"href": "https://publications.scilifelab.se/researcher/44f44f098f6e48a9ad23b720a27eb3d7.json"}}, {"family": "Barth", "given": "Andreas", "initials": "A", "orcid": "0000-0001-5784-7673", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d21e415961d4237a5dcea736ca54841.json"}}, {"family": "Lendel", "given": "Christofer", "initials": "C", "orcid": "0000-0001-9238-7246", "researcher": {"href": "https://publications.scilifelab.se/researcher/c0ef7451c7d34882b04566aa12025d00.json"}}, {"family": "Hedhammar", "given": "My", "initials": "M", "orcid": "0000-0003-0140-419X", "researcher": {"href": "https://publications.scilifelab.se/researcher/061cceecaf0e4bed8efabca146e5b235.json"}}], "type": "journal article", "published": "2024-05-31", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "15", "issue": "1", "pages": "4670", "issn-l": "2041-1723"}, "abstract": "The major ampullate Spidroin 1 (MaSp1) is the main protein of the dragline spider silk. The C-terminal (CT) domain of MaSp1 is crucial for the self-assembly into fibers but the details of how it contributes to the fiber formation remain unsolved. Here we exploit the fact that the CT domain can form silk-like fibers by itself to gain knowledge about this transition. Structural investigations of fibers from recombinantly produced CT domain from E. australis MaSp1 reveal an \u03b1-helix to \u03b2-sheet transition upon fiber formation and highlight the helix No4 segment as most likely to initiate the structural conversion. This prediction is corroborated by the finding that a peptide corresponding to helix No4 has the ability of pH-induced conversion into \u03b2-sheets and self-assembly into nanofibrils. Our results provide structural information about the CT domain in fiber form and clues about its role in triggering the structural conversion of spidroins during fiber assembly.", "doi": "10.1038/s41467-024-49111-5", "pmid": "38821983", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC11143275"}, {"db": "pii", "key": "10.1038/s41467-024-49111-5"}], "notes": [], "created": "2024-11-13T19:35:22.452Z", "modified": "2025-10-17T13:03:52.955Z"}, {"entity": "publication", "iuid": "76486096fa78479393580a73fb642360", "links": {"self": {"href": "https://publications.scilifelab.se/publication/76486096fa78479393580a73fb642360.json"}, "display": {"href": "https://publications.scilifelab.se/publication/76486096fa78479393580a73fb642360"}}, "title": "The structure of the second CysD domain of MUC2 and role in mucin organization by transglutaminase-based cross-linking.", "authors": [{"family": "Recktenwald", "given": "Christian V", "initials": "CV"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Garcia-Bonete", "given": "Maria-Jose", "initials": "MJ"}, {"family": "Katona", "given": "Gergely", "initials": "G"}, {"family": "Jensen", "given": "Maja", "initials": "M"}, {"family": "Lymer", "given": "Richard", "initials": "R"}, {"family": "B\u00e4ckstr\u00f6m", "given": "Malin", "initials": "M"}, {"family": "Johansson", "given": "Malin E V", "initials": "MEV"}, {"family": "Hansson", "given": "Gunnar C", "initials": "GC"}, {"family": "Trillo-Muyo", "given": "Sergio", "initials": "S"}], "type": "journal article", "published": "2024-05-28", "journal": {"title": "Cell Rep", "issn": "2211-1247", "volume": "43", "issue": "5", "pages": "114207", "issn-l": null}, "abstract": "The MUC2 mucin protects the colonic epithelium by a two-layered mucus with an inner attached bacteria-free layer and an outer layer harboring commensal bacteria. CysD domains are 100 amino-acid-long sequences containing 10 cysteines that separate highly O-glycosylated proline, threonine, serine (PTS) regions in mucins. The structure of the second CysD, CysD2, of MUC2 is now solved by nuclear magnetic resonance. CysD2 shows a stable stalk region predicted to be partly covered by adjacent O-glycans attached to neighboring PTS sequences, whereas the CysD2 tip with three flexible loops is suggested to be well exposed. It shows transient dimer interactions at acidic pH, weakened at physiological pH. This transient interaction can be stabilized in vitro and in vivo by transglutaminase 3-catalyzed isopeptide bonds, preferring a specific glutamine residue on one flexible loop. This covalent dimer is modeled suggesting that CysD domains act as connecting hubs for covalent stabilization of mucins to form a protective mucus.", "doi": "10.1016/j.celrep.2024.114207", "pmid": "38733585", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S2211-1247(24)00535-7"}], "notes": [], "created": "2024-11-28T14:36:28.211Z", "modified": "2025-10-17T13:03:52.967Z"}, {"entity": "publication", "iuid": "02441e76e22b43feb62d19b45c4b3bdc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/02441e76e22b43feb62d19b45c4b3bdc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/02441e76e22b43feb62d19b45c4b3bdc"}}, "title": "Activation of GFRAL+ neurons induces hypothermia and glucoregulatory responses associated with nausea and torpor.", "authors": [{"family": "Engstr\u00f6m Ruud", "given": "Linda", "initials": "L"}, {"family": "Font-Giron\u00e8s", "given": "Ferran", "initials": "F"}, {"family": "Zajdel", "given": "Joanna", "initials": "J"}, {"family": "Kern", "given": "Lara", "initials": "L"}, {"family": "Teixidor-Deulofeu", "given": "J\u00falia", "initials": "J"}, {"family": "Manner\u00e5s-Holm", "given": "Louise", "initials": "L"}, {"family": "Carreras", "given": "Alba", "initials": "A"}, {"family": "Becattini", "given": "Barbara", "initials": "B"}, {"family": "Bj\u00f6refeldt", "given": "Andreas", "initials": "A"}, {"family": "Hanse", "given": "Eric", "initials": "E"}, {"family": "Fenselau", "given": "Henning", "initials": "H"}, {"family": "Solinas", "given": "Giovanni", "initials": "G"}, {"family": "Br\u00fcning", "given": "Jens C", "initials": "JC"}, {"family": "Wunderlich", "given": "Thomas F", "initials": "TF"}, {"family": "B\u00e4ckhed", "given": "Fredrik", "initials": "F"}, {"family": "Ruud", "given": "Johan", "initials": "J"}], "type": "journal article", "published": "2024-04-23", "journal": {"title": "Cell Rep", "issn": "2211-1247", "volume": "43", "issue": "4", "pages": "113960", "issn-l": null}, "abstract": "GFRAL-expressing neurons actuate aversion and nausea, are targets for obesity treatment, and may mediate metformin effects by long-term GDF15-GFRAL agonism. Whether GFRAL+ neurons acutely regulate glucose and energy homeostasis is, however, underexplored. Here, we report that cell-specific activation of GFRAL+ neurons using a variety of techniques causes a torpor-like state, including hypothermia, the release of stress hormones, a shift from glucose to lipid oxidation, and impaired insulin sensitivity, glucose tolerance, and skeletal muscle glucose uptake but augmented glucose uptake in visceral fat. Metabolomic analysis of blood and transcriptomics of muscle and fat indicate alterations in ketogenesis, insulin signaling, adipose tissue differentiation and mitogenesis, and energy fluxes. Our findings indicate that acute GFRAL+ neuron activation induces endocrine and gluco- and thermoregulatory responses associated with nausea and torpor. While chronic activation of GFRAL signaling promotes weight loss in obesity, these results show that acute activation of GFRAL+ neurons causes hypothermia and hyperglycemia.", "doi": "10.1016/j.celrep.2024.113960", "pmid": "38507407", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S2211-1247(24)00288-2"}], "notes": [], "created": "2024-11-28T14:39:07.169Z", "modified": "2025-10-17T13:03:52.980Z"}, {"entity": "publication", "iuid": "b46bab81350841b6bf5d442f3c113a88", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b46bab81350841b6bf5d442f3c113a88.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b46bab81350841b6bf5d442f3c113a88"}}, "title": "Ligand-induced protein transition state stabilization switches the binding pathway from conformational selection to induced fit.", "authors": [{"family": "Stenstr\u00f6m", "given": "Olof", "initials": "O", "orcid": "0000-0002-0308-7311", "researcher": {"href": "https://publications.scilifelab.se/researcher/9a59996cf0a64ef6805eebcd98cebbc3.json"}}, {"family": "Diehl", "given": "Carl", "initials": "C", "orcid": "0000-0002-0959-6459", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0b423e48d94456c929cc3b4adf92fcd.json"}}, {"family": "Modig", "given": "Kristofer", "initials": "K", "orcid": "0000-0001-9054-6979", "researcher": {"href": "https://publications.scilifelab.se/researcher/36d127f548504a2191ee12c0783eec39.json"}}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2024-04-02", "journal": {"title": "Proc. Natl. Acad. Sci. U.S.A.", "issn": "1091-6490", "volume": "121", "issue": "14", "pages": "e2317747121", "issn-l": "0027-8424"}, "abstract": "Protein-ligand complex formation is fundamental to biological function. A central question is whether proteins spontaneously adopt binding-competent conformations to which ligands bind conformational selection (CS) or whether ligands induce the binding-competent conformation induced fit (IF). Here, we resolve the CS and IF binding pathways by characterizing protein conformational dynamics over a wide range of ligand concentrations using NMR relaxation dispersion. We determined the relative flux through the two pathways using a four-state binding model that includes both CS and IF. Experiments conducted without ligand show that galectin-3 exchanges between the ground-state conformation and a high-energy conformation similar to the ligand-bound conformation, demonstrating that CS is a plausible pathway. Near-identical crystal structures of the apo and ligand-bound states suggest that the high-energy conformation in solution corresponds to the apo crystal structure. Stepwise additions of the ligand lactose induce progressive changes in the relaxation dispersions that we fit collectively to the four-state model, yielding all microscopic rate constants and binding affinities. The ligand affinity is higher for the bound-like conformation than for the ground state, as expected for CS. Nonetheless, the IF pathway contributes greater than 70% of the total flux even at low ligand concentrations. The higher flux through the IF pathway is explained by considerably higher rates of exchange between the two protein conformations in the ligand-associated state. Thus, the ligand acts to decrease the activation barrier between protein conformations in a manner reciprocal to enzymatic transition-state stabilization of reactions involving ligand transformation.", "doi": "10.1073/pnas.2317747121", "pmid": "38527204", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10998626"}], "notes": [], "created": "2024-11-28T14:38:11.459Z", "modified": "2025-10-17T13:03:52.997Z"}, {"entity": "publication", "iuid": "6434d6a31f294efd8f6657193ce83227", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6434d6a31f294efd8f6657193ce83227.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6434d6a31f294efd8f6657193ce83227"}}, "title": "Influence of divalent cations on the extraction of organic acids in coffee determined by GC-MS and NMR.", "authors": [{"family": "Bratth\u00e4ll", "given": "Tove", "initials": "T"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Nording", "given": "Malin L", "initials": "ML"}], "type": "journal article", "published": "2024-03-15", "journal": {"title": "Heliyon", "issn": "2405-8440", "volume": "10", "issue": "5", "pages": "e26625", "issn-l": "2405-8440"}, "abstract": "The perceived flavor of coffee varies depending on the composition of the brewing water, and the influencing mechanisms are poorly understood. To investigate the effect of dissolved divalent cations on the extraction of organic acids in coffee, magnesium and calcium chloride salts were added pre- and post-brew. Citric, malic, lactic and quinic acid were analyzed using gas chromatography - mass spectrometry and nuclear magnetic resonance techniques. At concentrations typically found in drinking water, the salts resulted in limited variation of the acid content, while ten-fold higher salt concentrations produced more pronounced variations. Comparisons between pre- and post-brew additions showed similar acid content in most cases, suggesting that extraction of acids proceeds independent of the water composition. Interactions taking place post-brew may, however, influence the perceived flavor. A scientific basis for water quality recommendations in the coffee industry is long overdue and this work provides experimental and analytical contributions to continued research.", "doi": "10.1016/j.heliyon.2024.e26625", "pmid": "38434259", "labels": {"Swedish Metabolomics Centre": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10907646"}, {"db": "pii", "key": "S2405-8440(24)02656-2"}], "notes": [], "created": "2024-03-12T15:41:55.977Z", "modified": "2025-10-17T13:03:53.011Z"}, {"entity": "publication", "iuid": "42b8266455c64302aff197a1aa1a7f51", "links": {"self": {"href": "https://publications.scilifelab.se/publication/42b8266455c64302aff197a1aa1a7f51.json"}, "display": {"href": "https://publications.scilifelab.se/publication/42b8266455c64302aff197a1aa1a7f51"}}, "title": "Integrated preservation of water activity as key to intensified chemoenzymatic synthesis of bio-based styrene derivatives.", "authors": [{"family": "Petermeier", "given": "Philipp", "initials": "P", "orcid": "0000-0002-5007-9808", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8f117ca62e7490e99e0e43d13935068.json"}}, {"family": "Bittner", "given": "Jan Philipp", "initials": "JP", "orcid": "0000-0003-0933-3226", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eb9ebd6591f43659013c76ce28c4742.json"}}, {"family": "Jonsson", "given": "Tobias", "initials": "T"}, {"family": "Dom\u00ednguez de Mar\u00eda", "given": "Pablo", "initials": "P", "orcid": "0000-0002-3117-7779", "researcher": {"href": "https://publications.scilifelab.se/researcher/13ab0c384f2348cf8ff3a2e0181eeaea.json"}}, {"family": "Bystr\u00f6m", "given": "Emil", "initials": "E"}, {"family": "Kara", "given": "Selin", "initials": "S", "orcid": "0000-0001-6754-2814", "researcher": {"href": "https://publications.scilifelab.se/researcher/a373f7f4e8af496caff4facbb89912db.json"}}], "type": "journal article", "published": "2024-03-14", "journal": {"title": "Commun Chem", "issn": "2399-3669", "volume": "7", "issue": "1", "pages": "57", "issn-l": null}, "abstract": "The valorization of lignin-derived feedstocks by catalytic means enables their defunctionalization and upgrading to valuable products. However, the development of productive, safe, and low-waste processes remains challenging. This paper explores the industrial potential of a chemoenzymatic reaction performing the decarboxylation of bio-based phenolic acids in wet cyclopentyl methyl ether (CPME) by immobilized phenolic acid decarboxylase from Bacillus subtilis, followed by a base-catalyzed acylation. Key-to-success is the continuous control of water activity, which fluctuates along the reaction progress, particularly at high substrate loadings (triggered by different hydrophilicities of substrate and product). A combination of experimentation, thermodynamic equilibrium calculations, and MD simulations revealed the change in water activity which guided the integration of water reservoirs and allowed process intensification of the previously limiting enzymatic step. With this, the highly concentrated sequential two-step cascade (400 g\u00b7L-1) achieves full conversions and affords products in less than 3 h. The chemical step is versatile, accepting different acyl donors, leading to a range of industrially sound products. Importantly, the finding that water activity changes in intensified processes is an academic insight that might explain other deactivations of enzymes when used in non-conventional media.", "doi": "10.1038/s42004-024-01138-x", "pmid": "38485751", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10940287"}, {"db": "pii", "key": "10.1038/s42004-024-01138-x"}], "notes": [], "created": "2024-11-13T19:36:28.676Z", "modified": "2025-10-17T13:03:53.021Z"}, {"entity": "publication", "iuid": "703e71055a004d258af9393c41cb674f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/703e71055a004d258af9393c41cb674f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/703e71055a004d258af9393c41cb674f"}}, "title": "Towards objective measurements of habitual dietary intake patterns: comparing NMR metabolomics and food frequency questionnaire data in a population-based cohort.", "authors": [{"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "Johansson", "given": "Ingegerd", "initials": "I"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}], "type": "journal article", "published": "2024-03-02", "journal": {"title": "Nutr J", "issn": "1475-2891", "volume": "23", "issue": "1", "pages": "29", "issn-l": "1475-2891"}, "abstract": "Low-quality, non-diverse diet is a main risk factor for premature death. Accurate measurement of habitual diet is challenging and there is a need for validated objective methods. Blood metabolite patterns reflect direct or enzymatically diet-induced metabolites. Here, we aimed to evaluate associations between blood metabolite patterns and a priori and data-driven food intake patterns.\n\n1, 895 participants in the Northern Sweden Health and Disease Study, a population-based prospective cohort study, were included. Fasting plasma samples were analyzed with 1H Nuclear Magnetic Resonance. Food intake data from a 64-item validated food frequency questionnaire were summarized into a priori Healthy Diet Score (HDS), relative Mediterranean Diet Score (rMDS) and a set of plant-based diet indices (PDI) as well as data driven clusters from latent class analyses (LCA). Orthogonal projections to latent structures (OPLS) were used to explore clustering patterns of metabolites and their relation to reported dietary intake patterns.\n\nAge, sex, body mass index, education and year of study participation had significant influence on OPLS metabolite models. OPLS models for healthful PDI and LCA-clusters were not significant, whereas for HDS, rMDS, PDI and unhealthful PDI significant models were obtained (CV-ANOVA p < 0.001). Still, model statistics were weak and the ability of the models to correctly classify participants into highest and lowest quartiles of rMDS, PDI and unhealthful PDI was poor (50%/78%, 42%/75% and 59%/70%, respectively).\n\nAssociations between blood metabolite patterns and a priori as well as data-driven food intake patterns were poor. NMR metabolomics may not be sufficiently sensitive to small metabolites that distinguish between complex dietary intake patterns, like lipids.", "doi": "10.1186/s12937-024-00929-1", "pmid": "38429740", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10908051"}, {"db": "pii", "key": "10.1186/s12937-024-00929-1"}], "notes": [], "created": "2024-11-28T14:38:04.142Z", "modified": "2025-10-17T13:03:53.032Z"}, {"entity": "publication", "iuid": "5f2f890616854701b6931417bb2c2efd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5f2f890616854701b6931417bb2c2efd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5f2f890616854701b6931417bb2c2efd"}}, "title": "Metabolites, ions, and the mechanisms behind seasonal cold hardening of Pyrochroa coccinea (Pyrochroidae) larvae.", "authors": [{"family": "Jedal", "given": "Jonathan Y B", "initials": "JYB"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Raml\u00f8v", "given": "Hans", "initials": "H"}], "type": "journal article", "published": "2024-03-00", "journal": {"title": "J Insect Physiol", "issn": "1879-1611", "volume": "153", "pages": "104610", "issn-l": null}, "abstract": "The larvae of the black headed cardinal beetle Pyrochroa coccinea, overwinters under the bark of dead logs in northern European dioecious forests, and are thus exposed to temperatures below the melting point of their bodily fluids. Here we explore the mechanisms behind their seasonal cold hardening by characterising field samples collected monthly throughout the year. Both the lower lethal temperature and supercooling point dropped as much as 10\u2103 in the second half of November, reaching values around -15\u2103 by the beginning of December. This change was accompanied by a 320 mosmol/kg increase in hemolymph osmolality, which is a doubling compared to the summer levels. We used NMR metabolomics to identify and measure the absolute concentrations of the responsible cryoprotective C-H containing metabolites in the hemolymph. The largest increase was found to be in either glucose or trehalose, with an average total increase of 120 mM. Proline, alanine, and choline concentrations were found to increase by around 10 mM each. Contrarily, phosphocholine and phosphoethanolamine were halved, resulting in a total decrease of around 50 mM. These measurements were complemented with ion exchange chromatography measurements. This allowed us to account for all the osmotic pressure in the summer hemolymph, and the measured concentration changes explained as much as 40 % of the observed osmolality increase upon cold hardening. Preliminary results indicate that the remainder may be explained by non-colligative protein contributions.", "doi": "10.1016/j.jinsphys.2023.104610", "pmid": "38145824", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0022-1910(23)00136-1"}], "notes": [], "created": "2024-01-15T09:21:33.833Z", "modified": "2025-10-17T13:03:53.105Z"}, {"entity": "publication", "iuid": "90c6743864c749ea88a615065315621f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/90c6743864c749ea88a615065315621f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/90c6743864c749ea88a615065315621f"}}, "title": "The effect of nitrogen source and levels on hybrid aspen tree physiology and wood formation.", "authors": [{"family": "Renstr\u00f6m", "given": "Anna", "initials": "A", "orcid": "0009-0004-8104-3228", "researcher": {"href": "https://publications.scilifelab.se/researcher/b63f6ee710ba4b0a980e29a1689d24cf.json"}}, {"family": "Choudhary", "given": "Shruti", "initials": "S"}, {"family": "Gandla", "given": "Madhavi Latha", "initials": "ML"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "J\u00e4mtg\u00e5rd", "given": "Sandra", "initials": "S"}, {"family": "Tuominen", "given": "Hannele", "initials": "H"}], "type": "journal article", "published": "2024-02-21", "journal": {"title": "Physiol Plantarum", "issn": "1399-3054", "issn-l": "0031-9317", "volume": "176", "issue": "1", "pages": "e14219"}, "abstract": "Nitrogen can be taken up by trees in the form of nitrate, ammonium and amino acids, but the influence of the different forms on tree growth and development is poorly understood in angiosperm species like Populus. We studied the effects of both organic and inorganic forms of nitrogen on growth and wood formation of hybrid aspen trees in experimental conditions that allowed growth under four distinct steady-state nitrogen levels. Increased nitrogen availability had a positive influence on biomass accumulation and the radial dimensions of both xylem vessels and fibers, and a negative influence on wood density. An optimal level of nitrogen availability was identified where increases in biomass accumulation outweighed decreases in wood density. None of these responses depended on the source of nitrogen except for shoot biomass accumulation, which was stimulated more by treatments complemented with nitrate than by ammonium alone or the organic source arginine. The most striking difference between the nitrogen sources was the effect on lignin composition, whereby the abundance of H-type lignin increased only in the presence of nitrate. The differential effect of nitrate is possibly related to the well-known role of nitrate as a signaling compound. RNA-sequencing revealed that while the lignin-biosynthetic genes did not significantly (FDR <0.01) respond to added NO3 - , the expression of several laccases, catalysing lignin polymerization, was dependent on N-availability. These results reveal a unique role of nitrate in wood formation and contribute to the knowledge basis for decision-making in utilizing hybrid aspen as a bioresource.", "doi": "10.1111/ppl.14219", "pmid": "38380723", "labels": {"NGI Short read": "Service", "NGI Stockholm (Genomics Production)": "Service", "National Genomics Infrastructure": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-03-12T15:49:46.223Z", "modified": "2025-10-17T13:03:53.118Z"}, {"entity": "publication", "iuid": "f500cf865a244db180c1297850f3d075", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f500cf865a244db180c1297850f3d075.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f500cf865a244db180c1297850f3d075"}}, "title": "Targeting the Main Protease (Mpro, nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.", "authors": [{"family": "Altincekic", "given": "Nadide", "initials": "N"}, {"family": "Jores", "given": "Nathalie", "initials": "N"}, {"family": "L\u00f6hr", "given": "Frank", "initials": "F", "orcid": "0000-0001-6399-9497", "researcher": {"href": "https://publications.scilifelab.se/researcher/9be4b19b412446b694ef0c5f94e41dc9.json"}}, {"family": "Richter", "given": "Christian", "initials": "C"}, {"family": "Ehrhardt", "given": "Claus", "initials": "C"}, {"family": "Blommers", "given": "Marcel J J", "initials": "MJJ"}, {"family": "Berg", "given": "Hannes", "initials": "H"}, {"family": "\u00d6zt\u00fcrk", "given": "Sare", "initials": "S"}, {"family": "Gande", "given": "Santosh L", "initials": "SL"}, {"family": "Linhard", "given": "Verena", "initials": "V"}, {"family": "Orts", "given": "Julien", "initials": "J", "orcid": "0000-0003-3287-1532", "researcher": {"href": "https://publications.scilifelab.se/researcher/5f8c5366e6684412acd30a3f4d772bcf.json"}}, {"family": "Abi Saad", "given": "Marie Jose", "initials": "MJ"}, {"family": "B\u00fctikofer", "given": "Matthias", "initials": "M"}, {"family": "Kaderli", "given": "Janina", "initials": "J", "orcid": "0000-0002-5205-3206", "researcher": {"href": "https://publications.scilifelab.se/researcher/599dc6b9839149d6bcb8bd7f370dad5f.json"}}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}, {"family": "Sauer", "given": "Uwe H", "initials": "UH"}, {"family": "Perrakis", "given": "Anastassis", "initials": "A", "orcid": "0000-0002-1151-6227", "researcher": {"href": "https://publications.scilifelab.se/researcher/8965878283db47a094215f26dd80ac0a.json"}}, {"family": "Langer", "given": "Julian", "initials": "J", "orcid": "0000-0002-5190-577X", "researcher": {"href": "https://publications.scilifelab.se/researcher/d15201e4c0fb44848d306582af804c51.json"}}, {"family": "Banci", "given": "Lucia", "initials": "L", "orcid": "0000-0003-0562-5774", "researcher": {"href": "https://publications.scilifelab.se/researcher/d36f9c7aec09487891e6eefc755f7f42.json"}}, {"family": "Cantini", "given": "Francesca", "initials": "F"}, {"family": "Fragai", "given": "Marco", "initials": "M", "orcid": "0000-0002-8440-1690", "researcher": {"href": "https://publications.scilifelab.se/researcher/1c9769d0ad534b75a3c7c2b0e39e6e4e.json"}}, {"family": "Grifagni", "given": "Deborah", "initials": "D"}, {"family": "Barthel", "given": "Tatjana", "initials": "T", "orcid": "0000-0002-8747-3112", "researcher": {"href": "https://publications.scilifelab.se/researcher/c6b3a4cacee04e169670e11df53f08da.json"}}, {"family": "Wollenhaupt", "given": "Jan", "initials": "J"}, {"family": "Weiss", "given": "Manfred S", "initials": "MS", "orcid": "0000-0002-2362-7047", "researcher": {"href": "https://publications.scilifelab.se/researcher/255ceaf88f0441959084a1df8da60bfb.json"}}, {"family": "Robertson", "given": "Angus", "initials": "A"}, {"family": "Bax", "given": "Adriaan", "initials": "A", "orcid": "0000-0002-9809-5700", "researcher": {"href": "https://publications.scilifelab.se/researcher/36d090253b434cb5939a1337c89a10ec.json"}}, {"family": "Sreeramulu", "given": "Sridhar", "initials": "S"}, {"family": "Schwalbe", "given": "Harald", "initials": "H", "orcid": "0000-0001-5693-7909", "researcher": {"href": "https://publications.scilifelab.se/researcher/56f923d2276148398bc85652f2b2a401.json"}}], "type": "journal article", "published": "2024-02-16", "journal": {"title": "ACS Chem. Biol.", "issn": "1554-8937", "volume": "19", "issue": "2", "pages": "563-574", "issn-l": "1554-8929"}, "abstract": "The main protease Mpro, nsp5, of SARS-CoV-2 (SCoV2) is one of its most attractive drug targets. Here, we report primary screening data using nuclear magnetic resonance spectroscopy (NMR) of four different libraries and detailed follow-up synthesis on the promising uracil-containing fragment Z604 derived from these libraries. Z604 shows time-dependent binding. Its inhibitory effect is sensitive to reducing conditions. Starting with Z604, we synthesized and characterized 13 compounds designed by fragment growth strategies. Each compound was characterized by NMR and/or activity assays to investigate their interaction with Mpro. These investigations resulted in the four-armed compound 35b that binds directly to Mpro. 35b could be cocrystallized with Mpro revealing its noncovalent binding mode, which fills all four active site subpockets. Herein, we describe the NMR-derived fragment-to-hit pipeline and its application for the development of promising starting points for inhibitors of the main protease of SCoV2.", "doi": "10.1021/acschembio.3c00720", "pmid": "38232960", "labels": {"Swedish NMR Centre": "Collaborative", "Chemical Biology Consortium Sweden": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10877576"}], "notes": [], "created": "2024-01-18T12:59:32.786Z", "modified": "2025-10-17T13:04:27.440Z"}, {"entity": "publication", "iuid": "c3379b8f24ba434aa7810bb9b884f6d5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c3379b8f24ba434aa7810bb9b884f6d5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c3379b8f24ba434aa7810bb9b884f6d5"}}, "title": "Disability and emotional symptoms in women with lipedema: A comparison with overweight/obese women.", "authors": [{"family": "Chachaj", "given": "Angelika", "initials": "A"}, {"family": "Jeziorek", "given": "Ma\u0142gorzata", "initials": "M"}, {"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Sowicz", "given": "Monika", "initials": "M"}, {"family": "Adaszy\u0144ska", "given": "Agnieszka", "initials": "A"}, {"family": "Truszy\u0144ski", "given": "Aleksander", "initials": "A"}, {"family": "Putek", "given": "Justyna", "initials": "J"}, {"family": "Ku\u017anik", "given": "Edwin", "initials": "E"}, {"family": "Ma\u0142yszczak", "given": "Krzysztof", "initials": "K"}, {"family": "Kujawa", "given": "Krzysztof", "initials": "K"}, {"family": "Szuba", "given": "Andrzej", "initials": "A"}], "type": "journal article", "published": "2024-02-13", "journal": {"title": "Adv Clin Exp Med", "issn": "1899-5276", "issn-l": null}, "abstract": "Lipedema is characterized by the painful abnormal deposition of adipose tissue in the lower limbs and is often misdiagnosed as obesity. Considering the numerous bothersome physical symptoms of lipedema, women with lipedema may have greater disability and emotional problems than women with lifestyle-induced obesity.\n\nOur study aims to assess disability, anxiety and depression symptoms in women with lipedema compared to women with overweight/obesity.\n\nWomen with lipedema (n = 45, with a mean age of 41 years) and women who are overweight/obese (n = 43, with a mean age of 44.95 years) were asked to complete the following questionnaires: The World Health Organization Disability Assessment Schedule (WHO-DAS II), Beck's Depression Inventory - II (BDI-II), and The Hospital Anxiety and Depression Scale (HADS).\n\nDespite the higher BMI in the overweight/obesity group, the group with lipedema was more disabled in numerous domains of the WHO-DAS II questionnaire, including Life activities - domestic, work and school responsibilities and Participation in society When the influence of BMI was adjusted, a difference in the domain of Mobility was also present. The study groups did not differ in anxiety and depression symptoms.\n\nWe showed that behavioral impairment was the main factor affecting functioning in women with lipedema. Emotional symptoms did not differentiate the study groups. Leg volumes and adipose tissue pain intensity were associated with greater disability in women with lipedema, and should be considered in managing women with this condition and in future research estimating the effectiveness of lipedema treatment.", "doi": "10.17219/acem/181146", "pmid": "38348967", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-03-12T15:54:20.520Z", "modified": "2025-10-17T13:03:53.152Z"}, {"entity": "publication", "iuid": "dd809336b6dd4a4a9a382f2e2706254d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/dd809336b6dd4a4a9a382f2e2706254d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/dd809336b6dd4a4a9a382f2e2706254d"}}, "title": "Exploring the Dispersion and Electrostatic Components in Arene-Arene Interactions between Ligands and G4 DNA to Develop G4-Ligands.", "authors": [{"family": "Andreasson", "given": "M\u00e5ns", "initials": "M"}, {"family": "Donzel", "given": "Maxime", "initials": "M"}, {"family": "Abrahamsson", "given": "Alva", "initials": "A", "orcid": "0009-0004-3292-1637", "researcher": {"href": "https://publications.scilifelab.se/researcher/832270d2b50741dc98998a933dc91c9b.json"}}, {"family": "Berner", "given": "Andreas", "initials": "A", "orcid": "0000-0001-7864-8403", "researcher": {"href": "https://publications.scilifelab.se/researcher/49b5bb87e1eb44c8bc70f60dfd0ebf0e.json"}}, {"family": "Doimo", "given": "Mara", "initials": "M"}, {"family": "Quiroga", "given": "Anna", "initials": "A"}, {"family": "Eriksson", "given": "Anna", "initials": "A"}, {"family": "Chao", "given": "Yu-Kai", "initials": "Y"}, {"family": "Overman", "given": "Jeroen", "initials": "J"}, {"family": "Pemberton", "given": "Nils", "initials": "N", "orcid": "0000-0002-8875-7221", "researcher": {"href": "https://publications.scilifelab.se/researcher/86e7938f85454f1b98a572be9b2b636c.json"}}, {"family": "Wanrooij", "given": "Sjoerd", "initials": "S"}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}], "type": "journal article", "published": "2024-02-08", "journal": {"title": "J. Med. Chem.", "issn": "1520-4804", "issn-l": "0022-2623", "volume": "67", "issue": "3", "pages": "2202-2219"}, "abstract": "G-Quadruplex (G4) DNA structures are important regulatory elements in central biological processes. Small molecules that selectively bind and stabilize G4 structures have therapeutic potential, and there are currently >1000 known G4 ligands. Despite this, only two G4 ligands ever made it to clinical trials. In this work, we synthesized several heterocyclic G4 ligands and studied their interactions with G4s (e.g., G4s from the c-MYC, c-KIT, and BCL-2 promoters) using biochemical assays. We further studied the effect of selected compounds on cell viability, the effect on the number of G4s in cells, and their pharmacokinetic properties. This identified potent G4 ligands with suitable properties and further revealed that the dispersion component in arene-arene interactions in combination with electron-deficient electrostatics is central for the ligand to bind with the G4 efficiently. The presented design strategy can be applied in the further development of G4-ligands with suitable properties to explore G4s as therapeutic targets.", "doi": "10.1021/acs.jmedchem.3c02127", "pmid": "38241609", "labels": {"Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10860144"}], "notes": [], "created": "2024-11-13T19:36:38.433Z", "modified": "2025-10-17T13:04:27.468Z"}, {"entity": "publication", "iuid": "c5f05c63059c46de86c8967dcca74802", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c5f05c63059c46de86c8967dcca74802.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c5f05c63059c46de86c8967dcca74802"}}, "title": "Mimicking Nonribosomal Peptides from the Marine Actinomycete Streptomyces sp. H-KF8 Leads to Antimicrobial Peptides.", "authors": [{"family": "Beyer", "given": "Luisa I", "initials": "LI"}, {"family": "Sch\u00e4fer", "given": "Ann-Britt", "initials": "AB"}, {"family": "Undabarrena", "given": "Agustina", "initials": "A"}, {"family": "Mattsby-Baltzer", "given": "Inger", "initials": "I"}, {"family": "Tietze", "given": "Daniel", "initials": "D", "orcid": "0000-0002-9251-1902", "researcher": {"href": "https://publications.scilifelab.se/researcher/c25c1c818e8a43039bdbbb7a376db42d.json"}}, {"family": "Svensson", "given": "Elin", "initials": "E"}, {"family": "Stubelius", "given": "Alexandra", "initials": "A", "orcid": "0000-0003-4170-8892", "researcher": {"href": "https://publications.scilifelab.se/researcher/3fd7733c962540e9b759ba6a90af42b5.json"}}, {"family": "Wenzel", "given": "Michaela", "initials": "M", "orcid": "0000-0001-9969-6113", "researcher": {"href": "https://publications.scilifelab.se/researcher/89a2267fffda4a7e8d30023ae5d75121.json"}}, {"family": "C\u00e1mara", "given": "Beatriz", "initials": "B"}, {"family": "Tietze", "given": "Alesia A", "initials": "AA", "orcid": "0000-0002-9281-548X", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c9c55ec11d84630a4b4472cd21ef96b.json"}}], "type": "journal article", "published": "2024-01-12", "journal": {"title": "ACS Infect Dis", "issn": "2373-8227", "volume": "10", "issue": "1", "pages": "79-92", "issn-l": null}, "abstract": "Microorganisms within the marine environment have been shown to be very effective sources of naturally produced antimicrobial peptides (AMPs). Several nonribosomal peptides were identified based on genome mining predictions of Streptomyces sp. H-KF8, a marine Actinomycetota isolated from a remote Northern Chilean Patagonian fjord. Based on these predictions, a series of eight peptides, including cyclic peptides, were designed and chemically synthesized. Six of these peptides showed antimicrobial activity. Mode of action studies suggest that two of these peptides potentially act on the cell membrane via a novel mechanism allowing the passage of small ions, resulting in the dissipation of the membrane potential. This study shows that though structurally similar peptides, determined by NMR spectroscopy, the incorporation of small sequence mutations results in a dramatic influence on their bioactivity including mode of action. The qualified hit sequence can serve as a basis for more potent AMPs in future studies.", "doi": "10.1021/acsinfecdis.3c00206", "pmid": "38113038", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10788856"}], "notes": [], "created": "2025-11-27T08:14:21.224Z", "modified": "2025-11-27T08:14:21.522Z"}, {"entity": "publication", "iuid": "52dd817c70b64609bdbd7d4cca45a73f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/52dd817c70b64609bdbd7d4cca45a73f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/52dd817c70b64609bdbd7d4cca45a73f"}}, "title": "Furan Distribution as a Severity Indicator upon Organosolv Fractionation of Hardwood Sawdust through a Novel Ternary Solvent System", "authors": [{"family": "Thoresen", "given": "Petter Paulsen", "initials": "PP"}, {"family": "Delgado Vellosillo", "given": "Irene", "initials": "I"}, {"family": "Lange", "given": "Heiko", "initials": "H", "orcid": "0000-0003-3845-7017", "researcher": {"href": "https://publications.scilifelab.se/researcher/36f2a727b6b04502b28fa3d9b4597dca.json"}}, {"family": "Rova", "given": "Ulrika", "initials": "U", "orcid": "0000-0001-7500-2367", "researcher": {"href": "https://publications.scilifelab.se/researcher/d630ad1f694e4bc29090177de40caa45.json"}}, {"family": "Christakopoulos", "given": "Paul", "initials": "P", "orcid": "0000-0003-0079-5950", "researcher": {"href": "https://publications.scilifelab.se/researcher/189f9c7ab42e418997f6c9280752bd93.json"}}, {"family": "Matsakas", "given": "Leonidas", "initials": "L", "orcid": "0000-0002-3687-6173", "researcher": {"href": "https://publications.scilifelab.se/researcher/891e66e99119460098d5d2f2e9213216.json"}}], "type": "journal-article", "published": "2024-01-12", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.3c07236", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-01-18T13:00:54.712Z", "modified": "2025-10-17T13:03:53.180Z"}, {"entity": "publication", "iuid": "ce084448ed4a46cfa3cd4a8a936a8770", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce084448ed4a46cfa3cd4a8a936a8770.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce084448ed4a46cfa3cd4a8a936a8770"}}, "title": "A biobased binder of carboxymethyl cellulose, citric acid, chitosan and wheat gluten for nonwoven and paper.", "authors": [{"family": "Wennman", "given": "Maria", "initials": "M"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Svagan", "given": "Anna J", "initials": "AJ"}, {"family": "Hellberg", "given": "M\u00e5rten", "initials": "M"}, {"family": "Hedenqvist", "given": "Mikael S", "initials": "MS"}], "type": "journal article", "published": "2024-01-01", "journal": {"title": "Carbohydr Polym", "issn": "1879-1344", "volume": "323", "pages": "121430", "issn-l": "0144-8617"}, "abstract": "The amount of disposable nonwovens used today for different purposes have an impact on the plastic waste streams which is built up from several single-use products. A particular problem comes from nonwoven products with \"hidden\" plastic (such as cellulose mixed with synthetic fibers and/or plastic binders) where the consumers cannot see or expect plastic. We have here developed a sustainable binder based on natural components; wheat gluten (WG) and a polyelectrolyte complex (PEC) made from chitosan, carboxymethyl cellulose and citric acid which can be used with cellulosic fibers, creating a fully biobased nonwoven product. The binder formed a stable dispersion that improved the mechanical properties of a model nonwoven. With WG added, both the dry and the wet strength of the impregnated nonwoven increased. In dry-state, PEC increased the tensile index with >30 % (from 22.5 to 30 Nm/g), and with WG, with 60 % (to 36 Nm/g). The corresponding increase in the wet strength was 250 % (from 8 to 28 Nm/g) and 300 % (to 32 Nm/g). The increased strength was explained as an enrichment of covalent bonds (ester and amide bonds) established during curing at 170 \u00b0C, confirmed by DNP NMR and infrared spectroscopy.", "doi": "10.1016/j.carbpol.2023.121430", "pmid": "37940257", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0144-8617(23)00895-0"}], "notes": [], "created": "2024-01-15T09:21:49.835Z", "modified": "2025-10-17T13:03:53.218Z"}, {"entity": "publication", "iuid": "da4149b910ab49beab25e585ef8ebd09", "links": {"self": {"href": "https://publications.scilifelab.se/publication/da4149b910ab49beab25e585ef8ebd09.json"}, "display": {"href": "https://publications.scilifelab.se/publication/da4149b910ab49beab25e585ef8ebd09"}}, "title": "One-pot reductive liquefaction of sawdust to renewables over MoOx\u2013Al2O3 variants: insight into structure\u2013activity relationships", "authors": [{"family": "Salam", "given": "Muhammad Abdus", "initials": "MA"}, {"family": "Tran", "given": "Quoc Khanh", "initials": "QK"}, {"family": "Ho", "given": "Phuoc Hoang", "initials": "PH", "orcid": "0000-0001-8571-4114", "researcher": {"href": "https://publications.scilifelab.se/researcher/67bbd936349c489cbfe1f2b776805f3e.json"}}, {"family": "Cheah", "given": "You Wayne", "initials": "YW"}, {"family": "Wojtasz-Mucha", "given": "Joanna", "initials": "J"}, {"family": "Kugge", "given": "Christian", "initials": "C"}, {"family": "Nejadmoghaddam", "given": "Elham", "initials": "E"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}, {"family": "Creaser", "given": "Derek", "initials": "D", "orcid": "0000-0002-5569-5706", "researcher": {"href": "https://publications.scilifelab.se/researcher/2725735b0d414204976c0382366bd9f5.json"}}], "type": "journal-article", "published": "2024-00-00", "journal": {"title": "Sustainable Energy Fuels", "issn": "2398-4902", "volume": "8", "issue": "12", "pages": "2668-2681", "issn-l": null}, "abstract": null, "doi": "10.1039/d3se01539d", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-11-28T14:38:16.595Z", "modified": "2025-10-17T13:03:53.230Z"}, {"entity": "publication", "iuid": "db6f3f5a60994c77832a8c5afb416a03", "links": {"self": {"href": "https://publications.scilifelab.se/publication/db6f3f5a60994c77832a8c5afb416a03.json"}, "display": {"href": "https://publications.scilifelab.se/publication/db6f3f5a60994c77832a8c5afb416a03"}}, "title": "Ionic liquid strategy for chitosan production from chitin and molecular insights", "authors": [{"family": "Dinh", "given": "Van Minh", "initials": "VM", "orcid": "0000-0003-1473-6812", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f49780c31fc49fbade20a39749dc554.json"}}, {"family": "Khokarale", "given": "Santosh Govind", "initials": "SG", "orcid": "0000-0003-1901-6961", "researcher": {"href": "https://publications.scilifelab.se/researcher/6addeb6374b34e5b8a7ce5f6b17433e5.json"}}, {"family": "May", "given": "Pedro Ojeda", "initials": "PO"}, {"family": "Sparrman", "given": "Tobias", "initials": "T"}, {"family": "Irgum", "given": "Knut", "initials": "K"}, {"family": "Mikkola", "given": "Jyri Pekka", "initials": "JP"}], "type": "journal-article", "published": "2024-00-00", "journal": {"title": "RSC Sustain.", "issn": "2753-8125", "volume": "2", "issue": "4", "pages": "1154-1164", "issn-l": null}, "abstract": null, "doi": "10.1039/d4su00053f", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2024-11-13T19:35:26.579Z", "modified": "2025-10-17T13:03:53.241Z"}, {"entity": "publication", "iuid": "8650c54297ae48caaeaa4de0a5c0cd28", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8650c54297ae48caaeaa4de0a5c0cd28.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8650c54297ae48caaeaa4de0a5c0cd28"}}, "title": "Using guaiacol as a capping agent in the hydrothermal depolymerisation of kraft lignin", "authors": [{"family": "Ahlbom", "given": "Anders", "initials": "A", "orcid": "0000-0002-5055-041X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e203383a51904b50ae95b804a1e569e8.json"}}, {"family": "Maschietti", "given": "Marco", "initials": "M"}, {"family": "Nielsen", "given": "Rudi", "initials": "R"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2023-12-15", "journal": {"issn": "0283-2631", "volume": "38", "issue": "4", "pages": "619-631", "issn-l": null}, "abstract": null, "doi": "10.1515/npprj-2023-0013", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:29:07.630Z", "modified": "2025-10-17T13:03:53.252Z"}, {"entity": "publication", "iuid": "94c2fd01278d43a2b2db4394a63331c8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/94c2fd01278d43a2b2db4394a63331c8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/94c2fd01278d43a2b2db4394a63331c8"}}, "title": "A beginner's handbook to identify and characterize i-motif DNA.", "authors": [{"family": "Sengupta", "given": "Pallabi", "initials": "P"}, {"family": "Jamroskovic", "given": "Jan", "initials": "J"}, {"family": "Sabouri", "given": "Nasim", "initials": "N"}], "type": "journal article", "published": "2023-12-01", "journal": {"title": "Methods Enzymol", "issn": "1557-7988", "volume": "695", "pages": "45-70", "issn-l": null}, "abstract": "Genomic DNA exhibits an innate ability to manifest diverse sequence-dependent secondary structures, serving crucial functions in gene regulation and cellular equilibrium. While extensive research has confirmed the formation of G-quadruplex structures by guanine-rich sequences in vitro and in cells, recent investigations have turned the quadruplex community's attention to the cytosine (C)-rich complementary strands that can adopt unique tetra-stranded conformation, termed as intercalated motif or i-motif. I-motifs are stabilized by hemi-protonated C:CH+ base pairs under acidic conditions. Initially, the in vivo occurrence of i-motifs was underestimated because their formation is favored at non-physiological pH. However, groundbreaking research utilizing the structure-specific iMab antibody and high-throughput sequencing have recently detected their conserved dispersion throughout the genome, challenging previous assumptions. Given the evolving nature of this research field, it becomes imperative to conduct independent in vitro experiments aimed at identifying potential i-motif formation in C-rich sequences and consolidating the findings to address the properties of i-motifs. This chapter serves as an introductory guide for the swift identification of novel i-motifs, where we present an experimental framework for investigating and characterizing i-motif sequences in vitro. In this chapter, we selected a synthetic oligonucleotide (C7T3) sequence and outlined appropriate methodologies for annealing the i-motif structure into suitable buffers. Then, we validated its formation by CD (Circular Dichroism) and NMR (Nuclear Magnetic Resonance) spectroscopy. Finally, we provided a thorough account of the step-by-step procedures to investigate the effect of i-motif formation on the stalling or retardation of DNA replication using high resolution primer extension assays.", "doi": "10.1016/bs.mie.2023.11.001", "pmid": "38521590", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0076-6879(23)00384-1"}], "notes": [], "created": "2025-01-07T14:37:00.577Z", "modified": "2025-10-17T13:03:53.274Z"}, {"entity": "publication", "iuid": "a94753c335e24281bac31343d48a4943", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a94753c335e24281bac31343d48a4943.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a94753c335e24281bac31343d48a4943"}}, "title": "Lipid- and substrate-induced conformational and dynamic changes in a glycosyltransferase involved in E. coli LPS synthesis revealed by 19F and 31P NMR.", "authors": [{"family": "Patrick", "given": "Joan", "initials": "J"}, {"family": "Pettersson", "given": "Pontus", "initials": "P"}, {"family": "M\u00e4ler", "given": "Lena", "initials": "L"}], "type": "journal article", "published": "2023-12-00", "journal": {"title": "Biochimica et Biophysica Acta (BBA) - Biomembranes", "issn": "1879-2642", "volume": "1865", "issue": "8", "pages": "184209", "issn-l": "0005-2736"}, "abstract": "WaaG is a glycosyltransferase (GT) involved in the synthesis of the bacterial cell wall, and in Escherichia coli it catalyzes the transfer of a glucose moiety from the donor substrate UDP-glucose onto the nascent lipopolysaccharide (LPS) molecule which when completed constitutes the major component of the bacterium's outermost defenses. Similar to other GTs of the GT-B fold, having two Rossman-like domains connected by a short linker, WaaG is believed to undergo complex inter-domain motions as part of its function to accommodate the nascent LPS and UDP-glucose in the catalytic site located in the cleft between the two domains. As the nascent LPS is bulky and membrane-bound, WaaG is a peripheral membrane protein, adding to the complexity of studying the enzyme in a biologically relevant environment. Using specific 5-fluoro-Trp labelling of native and inserted tryptophans and 19F NMR we herein studied the dynamic interactions of WaaG with lipids using bicelles, and with the donor substrate. Line-shape changes when bicelles are added to WaaG show that the dynamic behavior is altered when binding to the model membrane, while a chemical shift change indicates an altered environment around a tryptophan located in the C-terminal domain of WaaG upon interaction with UDP-glucose or UDP. A lipid-bound paramagnetic probe was used to confirm that the membrane interaction is mediated by a loop region located in the N-terminal domain. Furthermore, the hydrolysis of the donor substrate by WaaG was quantified by 31P NMR.", "doi": "10.1016/j.bbamem.2023.184209", "pmid": "37558175", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0005-2736(23)00091-3"}], "notes": [], "created": "2023-12-01T21:38:10.000Z", "modified": "2025-10-17T13:03:53.294Z"}, {"entity": "publication", "iuid": "abf59e6dbadf4871b930cf0a39f5f661", "links": {"self": {"href": "https://publications.scilifelab.se/publication/abf59e6dbadf4871b930cf0a39f5f661.json"}, "display": {"href": "https://publications.scilifelab.se/publication/abf59e6dbadf4871b930cf0a39f5f661"}}, "title": "Metabolomic profiles of intact tissues reflect clinically relevant prostate cancer subtypes.", "authors": [{"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Lundquist", "given": "Kristina", "initials": "K"}, {"family": "Wikstr\u00f6m", "given": "Pernilla", "initials": "P"}, {"family": "Bergh", "given": "Anders", "initials": "A"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2023-11-27", "journal": {"title": "J Transl Med", "issn": "1479-5876", "volume": "21", "issue": "1", "pages": "860", "issn-l": "1479-5876"}, "abstract": "Prostate cancer (PC) is a heterogenous multifocal disease ranging from indolent to lethal states. For improved treatment-stratification, reliable approaches are needed to faithfully differentiate between high- and low-risk tumors and to predict therapy response at diagnosis.\n\nA metabolomic approach based on high resolution magic angle spinning nuclear magnetic resonance (HR MAS NMR) analysis was applied on intact biopsies samples (n = 111) obtained from patients (n = 31) treated by prostatectomy, and combined with advanced multi- and univariate statistical analysis methods to identify metabolomic profiles reflecting tumor differentiation (Gleason scores and the International Society of Urological Pathology (ISUP) grade) and subtypes based on tumor immunoreactivity for Ki67 (cell proliferation) and prostate specific antigen (PSA, marker for androgen receptor activity).\n\nValidated metabolic profiles were obtained that clearly distinguished cancer tissues from benign prostate tissues. Subsequently, metabolic signatures were identified that further divided cancer tissues into two clinically relevant groups, namely ISUP Grade 2 (n = 29) and ISUP Grade 3 (n = 17) tumors. Furthermore, metabolic profiles associated with different tumor subtypes were identified. Tumors with low Ki67 and high PSA (subtype A, n = 21) displayed metabolite patterns significantly different from tumors with high Ki67 and low PSA (subtype B, n = 28). In total, seven metabolites; choline, peak for combined phosphocholine/glycerophosphocholine metabolites (PC + GPC), glycine, creatine, combined signal of glutamate/glutamine (Glx), taurine and lactate, showed significant alterations between PC subtypes A and B.\n\nThe metabolic profiles of intact biopsies obtained by our non-invasive HR MAS NMR approach together with advanced chemometric tools reliably identified PC and specifically differentiated highly aggressive tumors from less aggressive ones. Thus, this approach has proven the potential of exploiting cancer-specific metabolites in clinical settings for obtaining personalized treatment strategies in PC.", "doi": "10.1186/s12967-023-04747-7", "pmid": "38012666", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10683247"}, {"db": "pii", "key": "10.1186/s12967-023-04747-7"}], "notes": [], "created": "2023-12-01T21:40:45.536Z", "modified": "2025-10-17T13:03:53.305Z"}, {"entity": "publication", "iuid": "05ed7f33d6124a1a9894b922310b7fe9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/05ed7f33d6124a1a9894b922310b7fe9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/05ed7f33d6124a1a9894b922310b7fe9"}}, "title": "Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro.", "authors": [{"family": "Agback", "given": "Tatiana", "initials": "T", "orcid": "0000-0003-1325-6024", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ded0891ca3d4bdda4082ffa347ca37a.json"}}, {"family": "Lesovoy", "given": "Dmitry", "initials": "D"}, {"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Lomzov", "given": "Alexander", "initials": "A", "orcid": "0000-0003-3889-9464", "researcher": {"href": "https://publications.scilifelab.se/researcher/4883dd36bfcf43f0a93f1f4c3137e2c8.json"}}, {"family": "Sun", "given": "Renhua", "initials": "R", "orcid": "0000-0002-8203-4946", "researcher": {"href": "https://publications.scilifelab.se/researcher/f639c1a9dca647c0b583ce74ab398f02.json"}}, {"family": "Sandalova", "given": "Tatyana", "initials": "T", "orcid": "0000-0002-7694-6420", "researcher": {"href": "https://publications.scilifelab.se/researcher/8adca17a49fc47b696cb2b2795f83e6f.json"}}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY"}, {"family": "Achour", "given": "Adnane", "initials": "A", "orcid": "0000-0003-0432-710X", "researcher": {"href": "https://publications.scilifelab.se/researcher/39682601d1a24f5ba1d103bf74c9acbd.json"}}, {"family": "Agback", "given": "Peter", "initials": "P", "orcid": "0000-0003-2226-0746", "researcher": {"href": "https://publications.scilifelab.se/researcher/84e8e871e8224c9898ad1cfa71481399.json"}}], "type": "journal article", "published": "2023-11-24", "journal": {"title": "Commun Biol", "issn": "2399-3642", "volume": "6", "issue": "1", "pages": "1193", "issn-l": "2399-3642"}, "abstract": "The dengue protease NS2B/NS3pro has been reported to adopt either an 'open' or a 'closed' conformation. We have developed a conformational filter that combines NMR with MD simulations to identify conformational ensembles that dominate in solution. Experimental values derived from relaxation parameters for the backbone and methyl side chains were compared with the corresponding back-calculated relaxation parameters of different conformational ensembles obtained from free MD simulations. Our results demonstrate a high prevalence for the 'closed' conformational ensemble while the 'open' conformation is absent, indicating that the latter conformation is most probably due to crystal contacts. Conversely, conformational ensembles in which the positioning of the co-factor NS2B results in a 'partially' open conformation, previously described in both MD simulations and X-ray studies, were identified by our conformational filter. Altogether, we believe that our approach allows for unambiguous identification of true conformational ensembles, an essential step for reliable drug discovery.", "doi": "10.1038/s42003-023-05584-6", "pmid": "38001280", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10673835"}, {"db": "pii", "key": "10.1038/s42003-023-05584-6"}], "notes": [], "created": "2023-12-04T09:35:34.802Z", "modified": "2025-10-17T13:03:53.330Z"}, {"entity": "publication", "iuid": "b2a7f65546224daea00a8771b68a18f0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b2a7f65546224daea00a8771b68a18f0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b2a7f65546224daea00a8771b68a18f0"}}, "title": "Elucidation of the Binding Orientation in \u03b12,3- and \u03b12,6-Linked Neu5Ac-Gal Epitopes toward a Hydrophilic Molecularly Imprinted Monolith.", "authors": [{"family": "Huynh", "given": "Chau Minh", "initials": "CM"}, {"family": "Mavliutova", "given": "Liliia", "initials": "L"}, {"family": "Sparrman", "given": "Tobias", "initials": "T"}, {"family": "Sellergren", "given": "B\u00f6rje", "initials": "B", "orcid": "0000-0002-2392-3305", "researcher": {"href": "https://publications.scilifelab.se/researcher/112fc959b73c48ff94d288e3971dd90b.json"}}, {"family": "Irgum", "given": "Knut", "initials": "K", "orcid": "0000-0003-3457-7564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a53af6b9ed8a45748869319a088b15bf.json"}}], "type": "journal article", "published": "2023-11-21", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "8", "issue": "46", "pages": "44238-44249", "issn-l": "2470-1343"}, "abstract": "N-Acetylneuraminic acid and its \u03b12,3/\u03b12,6-glycosidic linkages with galactose (Neu5Ac-Gal) are major carbohydrate antigen epitopes expressed in various pathological processes, such as cancer, influenza, and SARS-CoV-2. We here report a strategy for the synthesis and binding investigation of molecularly imprinted polymers (MIPs) toward \u03b12,3 and \u03b12,6 conformations of Neu5Ac-Gal antigens. Hydrophilic imprinted monoliths were synthesized from melamine monomer in the presence of four different templates, namely, N-acetylneuraminic acid (Neu5Ac), N-acetylneuraminic acid methyl ester (Neu5Ac-M), 3'-sialyllactose (3SL), and 6'-sialyllactose (6SL), in a tertiary solvent mixture at temperatures varying from -20 to +80 \u00b0C. The MIPs prepared at cryotemperatures showed a preferential affinity for the \u03b12,6 linkage sequence of 6SL, with an imprinting factor of 2.21, whereas the \u03b12,3 linkage sequence of 3SL resulted in nonspecific binding to the polymer scaffold. The preferable affinity for the \u03b12,6 conformation of Neu5Ac-Gal was evident also when challenged by a mixture of other mono- and disaccharides in an aqueous test mixture. The use of saturation transfer difference nuclear magnetic resonance (STD-NMR) on suspensions of crushed monoliths allowed for directional interactions between the \u03b12,3/\u03b12,6 linkage sequences on their corresponding MIPs to be revealed. The Neu5Ac epitope, containing acetyl and polyalcohol moieties, was the major contributor to the sequence recognition for Neu5Ac(\u03b12,6)Gal(\u03b21,4)Glc, whereas contributions from the Gal and Glc segments were substantially lower.", "doi": "10.1021/acsomega.3c06836", "pmid": "38027366", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10666243"}], "notes": [], "created": "2023-12-01T21:36:24.981Z", "modified": "2025-10-17T13:03:53.342Z"}, {"entity": "publication", "iuid": "de0fd49e6f4b464093478dddcd77351f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/de0fd49e6f4b464093478dddcd77351f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/de0fd49e6f4b464093478dddcd77351f"}}, "title": "Activity and Stability of Nanoconfined Alpha-Amylase in Mesoporous Silica", "authors": [{"family": "Iqbal", "given": "Muhammad Naeem", "initials": "MN"}, {"family": "Jaworski", "given": "Aleksander", "initials": "A", "orcid": "0000-0002-7156-559X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b94ed4ac6a88415a8e24814109cb3e65.json"}}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Bengtsson", "given": "Tore", "initials": "T", "orcid": "0000-0002-5396-030X", "researcher": {"href": "https://publications.scilifelab.se/researcher/79a52d6626914855930790a910737f9d.json"}}, {"family": "Hedin", "given": "Niklas", "initials": "N", "orcid": "0000-0002-7284-2974", "researcher": {"href": "https://publications.scilifelab.se/researcher/36ec1b6fa2654626b17b88e7c9d18412.json"}}], "type": "journal-article", "published": "2023-11-08", "journal": {"title": "ACS Mater. Au", "issn": "2694-2461", "volume": "3", "issue": "6", "pages": "659-668", "issn-l": null}, "abstract": null, "doi": "10.1021/acsmaterialsau.3c00028", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:35:29.664Z", "modified": "2025-10-17T13:03:53.360Z"}, {"entity": "publication", "iuid": "50e7ae43de664c728ef6c400e6225101", "links": {"self": {"href": "https://publications.scilifelab.se/publication/50e7ae43de664c728ef6c400e6225101.json"}, "display": {"href": "https://publications.scilifelab.se/publication/50e7ae43de664c728ef6c400e6225101"}}, "title": "On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 .", "authors": [{"family": "Wu", "given": "Jingnan", "initials": "J", "orcid": "0000-0002-9868-3721", "researcher": {"href": "https://publications.scilifelab.se/researcher/559cf7fa87884cd5a3df0fa25a9ae12d.json"}}, {"family": "Ling", "given": "Zhaoheng", "initials": "Z"}, {"family": "Franco", "given": "Leandro R", "initials": "LR"}, {"family": "Jeong", "given": "Sang Young", "initials": "SY"}, {"family": "Genene", "given": "Zewdneh", "initials": "Z"}, {"family": "Mena", "given": "Josu\u00e9", "initials": "J"}, {"family": "Chen", "given": "Si", "initials": "S"}, {"family": "Chen", "given": "Cailing", "initials": "C"}, {"family": "Araujo", "given": "C Moyses", "initials": "CM"}, {"family": "Marchiori", "given": "Cleber F N", "initials": "CFN"}, {"family": "Kimpel", "given": "Joost", "initials": "J"}, {"family": "Chang", "given": "Xiaoming", "initials": "X"}, {"family": "Isikgor", "given": "Furkan H", "initials": "FH"}, {"family": "Chen", "given": "Qiaonan", "initials": "Q"}, {"family": "Faber", "given": "Hendrik", "initials": "H"}, {"family": "Han", "given": "Yu", "initials": "Y"}, {"family": "Laquai", "given": "Fr\u00e9d\u00e9ric", "initials": "F"}, {"family": "Zhang", "given": "Maojie", "initials": "M"}, {"family": "Woo", "given": "Han Young", "initials": "HY"}, {"family": "Yu", "given": "Donghong", "initials": "D"}, {"family": "Anthopoulos", "given": "Thomas D", "initials": "TD", "orcid": "0000-0002-0978-8813", "researcher": {"href": "https://publications.scilifelab.se/researcher/d4b1e8e023424340ae62947323058e8d.json"}}, {"family": "Wang", "given": "Ergang", "initials": "E", "orcid": "0000-0002-4942-3771", "researcher": {"href": "https://publications.scilifelab.se/researcher/61364cb55eb34182b9ff6be8028b3f02.json"}}], "type": "journal article", "published": "2023-11-06", "journal": {"title": "Angew. Chem. Int. Ed. Engl.", "issn": "1521-3773", "volume": "62", "issue": "45", "pages": "e202302888", "issn-l": "1433-7851"}, "abstract": "The determination of molecular conformations of oligomeric acceptors (OAs) and their impact on molecular packing are crucial for understanding the photovoltaic performance of their resulting polymer solar cells (PSCs) but have not been well studied yet. Herein, we synthesized two dimeric acceptor materials, DIBP3F-Se and DIBP3F-S, which bridged two segments of Y6-derivatives by selenophene and thiophene, respectively. Theoretical simulation and experimental 1D and 2D NMR spectroscopic studies prove that both dimers exhibit O-shaped conformations other than S- or U-shaped counter-ones. Notably, this O-shaped conformation is likely governed by a distinctive \"conformational lock\" mechanism, arising from the intensified intramolecular \u03c0-\u03c0 interactions among their two terminal groups within the dimers. PSCs based on DIBP3F-Se deliver a maximum efficiency of 18.09 %, outperforming DIBP3F-S-based cells (16.11 %) and ranking among the highest efficiencies for OA-based PSCs. This work demonstrates a facile method to obtain OA conformations and highlights the potential of dimeric acceptors for high-performance PSCs.", "doi": "10.1002/anie.202302888", "pmid": "37380618", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:27:45.092Z", "modified": "2025-10-17T13:03:53.378Z"}, {"entity": "publication", "iuid": "e16ad58c253c452dbfd664235ced254e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e16ad58c253c452dbfd664235ced254e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e16ad58c253c452dbfd664235ced254e"}}, "title": "Synthesis of Metal\u2013Organic Frameworks through Enzymatically Recycled Polyethylene Terephthalate", "authors": [{"family": "Cao", "given": "Zhejian", "initials": "Z", "orcid": "0000-0002-3216-6270", "researcher": {"href": "https://publications.scilifelab.se/researcher/ac0e5a4dc3e64d00826cdaf7ef25b390.json"}}, {"family": "Fu", "given": "Xiaozhi", "initials": "X", "orcid": "0000-0002-4465-7528", "researcher": {"href": "https://publications.scilifelab.se/researcher/cdb3c34994ca41afa148487fc571aa8d.json"}}, {"family": "Li", "given": "Hao", "initials": "H"}, {"family": "Pandit", "given": "Santosh", "initials": "S", "orcid": "0000-0002-8357-758X", "researcher": {"href": "https://publications.scilifelab.se/researcher/ef2b4388693848c68cf42174ddeb65be.json"}}, {"family": "Amombo Noa", "given": "Francoise M", "initials": "FM", "orcid": "0000-0001-8361-3432", "researcher": {"href": "https://publications.scilifelab.se/researcher/356360265b1b48fd83ee93eff4182d61.json"}}, {"family": "\u00d6hrstr\u00f6m", "given": "Lars", "initials": "L", "orcid": "0000-0002-6420-2141", "researcher": {"href": "https://publications.scilifelab.se/researcher/cf57b19542e042a4ad699d26d35e242c.json"}}, {"family": "Zelezniak", "given": "Aleksej", "initials": "A"}, {"family": "Mijakovic", "given": "Ivan", "initials": "I", "orcid": "0000-0002-8860-6853", "researcher": {"href": "https://publications.scilifelab.se/researcher/c0e5dfcc215b494a860ca6d9254b0b56.json"}}], "type": "journal-article", "published": "2023-10-30", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "volume": "11", "issue": "43", "pages": "15506-15512", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.3c05222", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:28:06.765Z", "modified": "2025-10-17T13:03:53.426Z"}, {"entity": "publication", "iuid": "8125bc3351f748278061985a51c668fc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8125bc3351f748278061985a51c668fc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8125bc3351f748278061985a51c668fc"}}, "title": "LPMO-supported saccharification of biomass: effects of continuous aeration of reaction mixtures with variable fractions of water-insoluble solids and cellulolytic enzymes.", "authors": [{"family": "Tang", "given": "Chaojun", "initials": "C"}, {"family": "Gandla", "given": "Madhavi Latha", "initials": "ML"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}], "type": "journal article", "published": "2023-10-21", "journal": {"title": "Biotechnol Biofuels Bioprod", "issn": "2731-3654", "volume": "16", "issue": "1", "pages": "156", "issn-l": null}, "abstract": "High substrate concentrations and high sugar yields are important aspects of enzymatic saccharification of lignocellulosic substrates. The benefit of supporting the catalytic action of lytic polysaccharide monooxygenase (LPMO) through continuous aeration of slurries of pretreated softwood was weighed against problems associated with increasing substrate content (quantitated as WIS, water-insoluble solids, in the range 12.5-17.5%), and was compared to the beneficial effect on the saccharification reaction achieved by increasing the enzyme preparation (Cellic CTec3) loadings. Aerated reactions were compared to reactions supplied with N2 to assess the contribution of LPMO to the saccharification reactions. Analysis using 13C NMR spectroscopy, XRD, Simons' staining, BET analysis, and SEM analysis was used to gain further insights into the effects of the cellulolytic enzymes on the substrate under different reaction conditions.\n\nAlthough glucose production after 72 h was higher at 17.5% WIS than at 12.5% WIS, glucan conversion decreased with 24% (air) and 17% (N2). Compared to reactions with N2, the average increases in glucose production for aerated reactions were 91% (12.5% WIS), 70% (15.0% WIS), and 67% (17.5% WIS). Improvements in glucan conversion through aeration were larger (55-86%) than the negative effects of increasing WIS content. For reactions with 12.5% WIS, increased enzyme dosage with 50% improved glucan conversion with 25-30% for air and N2, whereas improvements with double enzyme dosage were 30% (N2) and 39% (air). Structural analyses of the solid fractions revealed that the enzymatic reaction, particularly with aeration, created increased surface area (BET analysis), increased disorder (SEM analysis), decreased crystallinity (XRD), and increased dye adsorption based on the cellulose content (Simons' staining).\n\nThe gains in glucan conversion with aeration were larger than the decreases observed due to increased substrate content, resulting in higher glucan conversion when using aeration at the highest WIS value than when using N2 at the lowest WIS value. The increase in glucan conversion with double enzyme preparation dosage was smaller than the increase achieved with aeration. The results demonstrate the potential in using proper aeration to exploit the inherent capacity of LPMO in enzymatic saccharification of lignocellulosic substrates and provide detailed information about the characteristics of the substrate after interaction with cellulolytic enzymes.", "doi": "10.1186/s13068-023-02407-y", "pmid": "37865768", "labels": {"Integrated Microscopy Technologies Ume\u00e5": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10590502"}, {"db": "pii", "key": "10.1186/s13068-023-02407-y"}], "notes": [], "created": "2023-11-29T13:05:37.871Z", "modified": "2025-10-17T13:03:53.437Z"}, {"entity": "publication", "iuid": "8fc2c10b78e944abbc47057b81cfda3e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8fc2c10b78e944abbc47057b81cfda3e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8fc2c10b78e944abbc47057b81cfda3e"}}, "title": "Synergistic metabolism of salivary MUC5B in oral commensal bacteria during early biofilm formation.", "authors": [{"family": "Robertsson", "given": "Carolina", "initials": "C", "orcid": "0000-0001-9545-9161", "researcher": {"href": "https://publications.scilifelab.se/researcher/2b579d5f8fa046879ca58716b4e4b37f.json"}}, {"family": "Svens\u00e4ter", "given": "Gunnel", "initials": "G"}, {"family": "Davies", "given": "Julia R", "initials": "JR"}, {"family": "Bay Nord", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Wickstr\u00f6m", "given": "Claes", "initials": "C"}], "type": "journal article", "published": "2023-10-19", "journal": {"title": "Microbiol Spectr", "issn": "2165-0497", "pages": "e0270423", "issn-l": null}, "abstract": "Bacterial metabolism in oral biofilms is comprised of complex networks of nutritional chains and biochemical regulations. These processes involve both intraspecies and interspecies networks as well as interactions with components from host saliva, gingival crevicular fluid, and dietary intake. In a previous paper, a large salivary glycoprotein, mucin MUC5B, was suggested to promote a dental health-related phenotype in the oral type strain of Streptococcus gordonii DL1, by regulating bacterial adhesion and protein expression. In this study, nuclear magnetic resonance-based metabolomics was used to examine the effects on the metabolic output of monospecies compared to dual species early biofilms of two clinical strains of oral commensal bacteria, S. gordonii and Actinomyces naeslundii, in the presence of MUC5B. The presence of S. gordonii increased colonization of A. naeslundii on salivary MUC5B, and both commensals were able to utilize MUC5B as a sole nutrient source during early biofilm formation. The metabolomes suggested that the bacteria were able to release mucin carbohydrates from oligosaccharide side chains as well as amino acids from the protein core. Synergistic effects were also seen in the dual species biofilm metabolome compared to the monospecies, indicating that A. naeslundii and S. gordonii cooperated in the degradation of salivary MUC5B. A better understanding of bacterial interactions and salivary-mediated regulation of early dental biofilm activity is meaningful for understanding oral biofilm physiology and may contribute to the development of future prevention strategies for biofilm-induced oral disease.IMPORTANCEThe study of bacterial interactions and salivary-mediated regulation of early dental biofilm activity is of interest for understanding oral microbial adaptation to environmental cues and biofilm maturation. Findings in oral commensals can prove useful from the perspectives of both oral and systemic health of the host, as well as the understanding of general microbial biofilm physiology. The knowledge may provide a basis for the development of prognostic biomarkers, or development of new treatment strategies, related to oral health and disease and possibly also to other biofilm-induced conditions. The study is also an important step toward developing the methodology for similar studies in other species and/or growth conditions.", "doi": "10.1128/spectrum.02704-23", "pmid": "37855449", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:35:25.120Z", "modified": "2025-10-17T13:03:53.453Z"}, {"entity": "publication", "iuid": "3e14d69f3011432a9f05cd68d3f08da2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3e14d69f3011432a9f05cd68d3f08da2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3e14d69f3011432a9f05cd68d3f08da2"}}, "title": "Exploring the differences in serum metabolite profiles after intake of red meat in women with rheumatoid arthritis and a matched control group.", "authors": [{"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "Gjertsson", "given": "Inger", "initials": "I", "orcid": "0000-0002-9301-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/56e95592e89f43cba8eb30bd32da1cc8.json"}}, {"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L", "orcid": "0000-0002-1612-1697", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9d45c7e27274cab907ffd3bc92ccfaf.json"}}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}], "type": "journal article", "published": "2023-10-09", "journal": {"title": "Eur J Nutr", "issn": "1436-6207", "issn-l": null}, "abstract": "Studies have suggested that women with RA tend to avoid red meat more often than women without RA, based on their perception that it exacerbates their symptoms. Therefore, the aim of this study is to investigate and compare the postprandial metabolic response following the consumption of a red meat meal in patients with RA and a matched control group.\n\nParticipants were challenged with a meal with red meat and blood samples were collected before and at 0.5, 1, 2, 3 and 5 h after the meal. Serum metabolites were quantified by Nuclear Magnetic Resonance (NMR) analysis. Orthogonal Projections to Latent Structures with Discriminant Analysis (OPLS-DA) was used to evaluate separation by metabolites due to diagnosis of RA or not and to identify changes in metabolites related to RA. Incremental area under the curve was calculated for univariate comparisons for 23 metabolites.\n\nThe matched groups, including 22 women with RA and 22 women without RA, did not differ significantly in age, body mass index, diet quality or reported physical activity. OPLS-DA models had a limited quality indicating that there were no differences in metabolite patterns between the groups. However, phenylalanine was significantly higher in concentration in women with RA compared to controls in both fasting and postprandial samples.\n\nTo conclude, this well-controlled postprandial intervention study found a significantly higher concentration of phenylalanine in both fasting and postprandial samples of women with RA compared to matched women without RA. These findings warrant further investigation in larger studies.\n\nThe PIRA (Postprandial Inflammation in Rheumatoid Arthritis) trial is Registered at Clinicaltrials.gov (NCT04247009).", "doi": "10.1007/s00394-023-03257-y", "pmid": "37814020", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1007/s00394-023-03257-y"}, {"db": "ClinicalTrials.gov", "key": "NCT04247009"}], "notes": [], "created": "2023-12-04T09:27:52.694Z", "modified": "2025-10-17T13:03:53.471Z"}, {"entity": "publication", "iuid": "ae443400124646abbbafbf6c3df9f43b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ae443400124646abbbafbf6c3df9f43b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ae443400124646abbbafbf6c3df9f43b"}}, "title": "Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material.", "authors": [{"family": "Cousin", "given": "Samuel F", "initials": "SF", "orcid": "0000-0002-7021-478X", "researcher": {"href": "https://publications.scilifelab.se/researcher/696aced06abd460a8fc78514eadb659f.json"}}, {"family": "Hughes", "given": "Colan E", "initials": "CE", "orcid": "0000-0003-2374-2763", "researcher": {"href": "https://publications.scilifelab.se/researcher/e0cab13b3a8347a2a75b56c57e3a498f.json"}}, {"family": "Ziarelli", "given": "Fabio", "initials": "F", "orcid": "0000-0002-0050-9689", "researcher": {"href": "https://publications.scilifelab.se/researcher/c147dce214364d62b7cb54bfac76e1ed.json"}}, {"family": "Viel", "given": "St\u00e9phane", "initials": "S", "orcid": "0000-0003-3338-0559", "researcher": {"href": "https://publications.scilifelab.se/researcher/02e5816cb2cc4f1f9622ec6aaeae622c.json"}}, {"family": "Mollica", "given": "Giulia", "initials": "G", "orcid": "0000-0002-6896-2447", "researcher": {"href": "https://publications.scilifelab.se/researcher/0679a5f1a9124fa2bbc81710b0db15e4.json"}}, {"family": "Harris", "given": "Kenneth D M", "initials": "KDM", "orcid": "0000-0001-7855-8598", "researcher": {"href": "https://publications.scilifelab.se/researcher/9f795cff838d43e6a5e6fb00397f117c.json"}}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Thureau", "given": "Pierre", "initials": "P", "orcid": "0000-0002-9157-256X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b2fff75e225b40cbb06e7790b8b91195.json"}}], "type": "journal article", "published": "2023-09-27", "journal": {"title": "Chem. Sci.", "issn": "2041-6520", "volume": "14", "issue": "37", "pages": "10121-10128", "issn-l": null}, "abstract": "Solid-state DNP NMR can enhance the ability to detect minor amounts of solid phases within heterogenous materials. Here we demonstrate that NMR contrast based on the transport of DNP-enhanced polarization can be exploited in the challenging case of early detection of a small amount of a minor polymorphic phase within a major polymorph, and we show that this approach can yield quantitative information on the spatial distribution of the two polymorphs. We focus on the detection of a minor amount (<4%) of polymorph III of m-aminobenzoic acid within a powder sample of polymorph I at natural isotopic abundance. Based on proposed models of the spatial distribution of the two polymorphs, simulations of 1H spin diffusion allow NMR data to be calculated for each model as a function of particle size and the relative amounts of the polymorphs. A comparison between simulated and experimental NMR data allows the model(s) best representing the spatial distribution of the polymorphs in the system to be established.", "doi": "10.1039/d3sc02063k", "pmid": "37772100", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC10530703"}, {"db": "pii", "key": "d3sc02063k"}], "notes": [], "created": "2023-12-04T09:35:44.066Z", "modified": "2025-10-17T13:03:53.501Z"}, {"entity": "publication", "iuid": "ba69a4986fb14b17b41e05b52fa7c85d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ba69a4986fb14b17b41e05b52fa7c85d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ba69a4986fb14b17b41e05b52fa7c85d"}}, "title": "Cerebrospinal Fluid Metabolomics Identified Ongoing Analgesic Medication in Neuropathic Pain Patients.", "authors": [{"family": "B\u00e4ckryd", "given": "Emmanuel", "initials": "E"}, {"family": "Thordeman", "given": "Katarina", "initials": "K"}, {"family": "Gerdle", "given": "Bj\u00f6rn", "initials": "B", "orcid": "0000-0002-4316-1264", "researcher": {"href": "https://publications.scilifelab.se/researcher/1d3d1896af4848e2bb6054dc1c2da715.json"}}, {"family": "Ghafouri", "given": "Bijar", "initials": "B", "orcid": "0000-0002-6396-5104", "researcher": {"href": "https://publications.scilifelab.se/researcher/b44d0ed628b54a7883f3e7eff1e0a2e7.json"}}], "type": "journal article", "published": "2023-09-13", "journal": {"title": "Biomedicines", "issn": "2227-9059", "volume": "11", "issue": "9", "issn-l": null}, "abstract": "Cerebrospinal fluid (CSF) can reasonably be hypothesized to mirror central nervous system pathophysiology in chronic pain conditions. Metabolites are small organic molecules with a low molecular weight. They are the downstream products of genes, transcripts and enzyme functions, and their levels can mirror diseased metabolic pathways. The aim of this metabolomic study was to compare the CSF of patients with chronic neuropathic pain (n = 16) to healthy controls (n = 12).\n\nNuclear magnetic resonance spectroscopy was used for analysis of the CSF metabolome. Multivariate data analysis by projection discriminant analysis (OPLS-DA) was used to separate information from noise and minimize the multiple testing problem.\n\nThe significant OPLS-DA model identified 26 features out of 215 as important for group separation (R2 = 0.70, Q2 = 0.42, p = 0.017 by CV-ANOVA; 2 components). Twenty-one out of twenty-six features were statistically significant when comparing the two groups by univariate statistics and remained significant at a false discovery rate of 10%. For six out of the top ten metabolite features, the features were absent in all healthy controls. However, these features were related to medication, mainly acetaminophen (=paracetamol), and not to pathophysiological processes.\n\nCSF metabolomics was a sensitive method to detect ongoing analgesic medication, especially acetaminophen.", "doi": "10.3390/biomedicines11092525", "pmid": "37760966", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10526053"}, {"db": "pii", "key": "biomedicines11092525"}], "notes": [], "created": "2023-12-04T09:29:05.517Z", "modified": "2025-10-17T13:03:53.513Z"}, {"entity": "publication", "iuid": "2edb2a29caf643dfb2397102b7a05ce8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2edb2a29caf643dfb2397102b7a05ce8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2edb2a29caf643dfb2397102b7a05ce8"}}, "title": "Structure and dynamics of the mitochondrial DNA-compaction factor Abf2 from S. cerevisiae.", "authors": [{"family": "Lidman", "given": "Jens", "initials": "J"}, {"family": "Sallova", "given": "Ylber", "initials": "Y"}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}], "type": "journal article", "published": "2023-09-00", "journal": {"title": "J. Struct. Biol.", "issn": "1095-8657", "volume": "215", "issue": "3", "pages": "108008", "issn-l": "1047-8477"}, "abstract": "Mitochondria are essential organelles that produce most of the energy via the oxidative phosphorylation (OXPHOS) system in all eukaryotic cells. Several essential subunits of the OXPHOS system are encoded by the mitochondrial genome (mtDNA) despite its small size. Defects in mtDNA maintenance and expression can lead to severe OXPHOS deficiencies and are amongst the most common causes of mitochondrial disease. The mtDNA is packaged as nucleoprotein structures, referred to as nucleoids. The conserved mitochondrial proteins, ARS-binding factor 2 (Abf2) in the budding yeast Saccharomyces cerevisiae (S. cerevisiae) and mitochondrial transcription factor A (TFAM) in mammals, are nucleoid associated proteins (NAPs) acting as condensing factors needed for packaging and maintenance of the mtDNA. Interestingly, gene knockout of Abf2 leads, in yeast, to the loss of mtDNA and respiratory growth, providing evidence for its crucial role. On a structural level, the condensing factors usually contain two DNA binding domains called high-mobility group boxes (HMG boxes). The co-operating mechanical activities of these domains are crucial in establishing the nucleoid architecture by bending the DNA strands. Here we used advanced solution NMR spectroscopy methods to characterize the dynamical properties of Abf2 together with its interaction with DNA. We find that the two HMG-domains react notably different to external cues like temperature and salt, indicating distinct functional properties. Biophysical characterizations show the pronounced difference of these domains upon DNA-binding, suggesting a refined picture of the Abf2 functional cycle.", "doi": "10.1016/j.jsb.2023.108008", "pmid": "37543301", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S1047-8477(23)00071-0"}], "notes": [], "created": "2023-12-04T09:27:55.177Z", "modified": "2025-10-17T13:03:53.538Z"}, {"entity": "publication", "iuid": "589450a1c819459981e1e91caa39bf42", "links": {"self": {"href": "https://publications.scilifelab.se/publication/589450a1c819459981e1e91caa39bf42.json"}, "display": {"href": "https://publications.scilifelab.se/publication/589450a1c819459981e1e91caa39bf42"}}, "title": "Kraft cooking of birch wood chips: differences between the dissolved organic material in pore and bulk liquor", "authors": [{"family": "Kron", "given": "Linus", "initials": "L", "orcid": "0000-0003-3510-9826", "researcher": {"href": "https://publications.scilifelab.se/researcher/1dec2d7fa7d24f32ae16d0d2962cc6e7.json"}}, {"family": "Marion de Godoy", "given": "Carolina", "initials": "C", "orcid": "0000-0003-4143-4801", "researcher": {"href": "https://publications.scilifelab.se/researcher/e51b90bfd859407cb74e6640249dcc44.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2023-08-28", "journal": {"issn": "0018-3830", "volume": "77", "issue": "8", "pages": "598-609", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2023-0018", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:27:57.352Z", "modified": "2025-10-17T13:03:53.552Z"}, {"entity": "publication", "iuid": "f844bbd67bf042fb8e38b6243c0285ef", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f844bbd67bf042fb8e38b6243c0285ef.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f844bbd67bf042fb8e38b6243c0285ef"}}, "title": "Atomic-level structure determination of amorphous molecular solids by NMR.", "authors": [{"family": "Cordova", "given": "Manuel", "initials": "M", "orcid": "0000-0002-8722-6541", "researcher": {"href": "https://publications.scilifelab.se/researcher/edb1d673895f4e54a2c6c15c4e632c53.json"}}, {"family": "Moutzouri", "given": "Pinelopi", "initials": "P"}, {"family": "Nilsson Lill", "given": "Sten O", "initials": "SO"}, {"family": "Cousen", "given": "Alexander", "initials": "A"}, {"family": "Kearns", "given": "Martin", "initials": "M"}, {"family": "Norberg", "given": "Stefan T", "initials": "ST", "orcid": "0000-0003-4556-1920", "researcher": {"href": "https://publications.scilifelab.se/researcher/b2f3c395447c4a20b9a2bcf6e2defa60.json"}}, {"family": "Svensk Ankarberg", "given": "Anna", "initials": "A", "orcid": "0000-0003-1092-4453", "researcher": {"href": "https://publications.scilifelab.se/researcher/de3c12490dd1421dbdc28cff6ef5ece0.json"}}, {"family": "McCabe", "given": "James", "initials": "J"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Schantz", "given": "Staffan", "initials": "S", "orcid": "0000-0002-0136-4856", "researcher": {"href": "https://publications.scilifelab.se/researcher/d80e21a364f4412db2e0b837853e870c.json"}}, {"family": "Emsley", "given": "Lyndon", "initials": "L", "orcid": "0000-0003-1360-2572", "researcher": {"href": "https://publications.scilifelab.se/researcher/d035a7c9c3c34fbda5feaa334a550910.json"}}], "type": "journal article", "published": "2023-08-23", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "14", "issue": "1", "pages": "5138", "issn-l": "2041-1723"}, "abstract": "Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder leads to a high degree of overlap between measured signals, and prevents the unambiguous identification of a single modeled periodic structure as representative of the whole material. Here, we determine the atomic-level ensemble structure of the amorphous form of the drug AZD4625 by combining solid-state NMR experiments with molecular dynamics (MD) simulations and machine-learned chemical shifts. By considering the combined shifts of all 1H and 13C atomic sites in the molecule, we determine the structure of the amorphous form by identifying an ensemble of local molecular environments that are in agreement with experiment. We then extract and analyze preferred conformations and intermolecular interactions in the amorphous sample in terms of the stabilization of the amorphous form of the drug.", "doi": "10.1038/s41467-023-40853-2", "pmid": "37612269", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10447443"}, {"db": "pii", "key": "10.1038/s41467-023-40853-2"}], "notes": [], "created": "2023-12-04T09:35:32.277Z", "modified": "2025-10-17T13:03:53.564Z"}, {"entity": "publication", "iuid": "0f77ff40dae841ddaf9cd4869847a208", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0f77ff40dae841ddaf9cd4869847a208.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0f77ff40dae841ddaf9cd4869847a208"}}, "title": "Mass Transport in \u201cWater-in-Polymer Salt\u201d Electrolytes", "authors": [{"family": "Khan", "given": "Ziyauddin", "initials": "Z", "orcid": "0000-0002-8242-7547", "researcher": {"href": "https://publications.scilifelab.se/researcher/f3a2132be59e49aeb590820b05999a7c.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}, {"family": "Franco", "given": "Leandro R", "initials": "LR", "orcid": "0000-0002-8692-3396", "researcher": {"href": "https://publications.scilifelab.se/researcher/2fb57addbe3040a593efefbbef9b295f.json"}}, {"family": "Kumar", "given": "Divyaratan", "initials": "D"}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Araujo", "given": "C Moyses", "initials": "CM", "orcid": "0000-0001-5192-0016", "researcher": {"href": "https://publications.scilifelab.se/researcher/8d3961cb9f77456cbfd7b2af645551ef.json"}}, {"family": "Crispin", "given": "Xavier", "initials": "X", "orcid": "0000-0001-8845-6296", "researcher": {"href": "https://publications.scilifelab.se/researcher/342b764a135348c4b91448f182c4bca8.json"}}], "type": "journal-article", "published": "2023-08-22", "journal": {"title": "Chem. Mater.", "issn": "0897-4756", "volume": "35", "issue": "16", "pages": "6382-6395", "issn-l": null}, "abstract": null, "doi": "10.1021/acs.chemmater.3c01089", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:27:59.595Z", "modified": "2025-10-17T13:03:53.578Z"}, {"entity": "publication", "iuid": "53956265bf60408f8bef4f64b6bb2e60", "links": {"self": {"href": "https://publications.scilifelab.se/publication/53956265bf60408f8bef4f64b6bb2e60.json"}, "display": {"href": "https://publications.scilifelab.se/publication/53956265bf60408f8bef4f64b6bb2e60"}}, "title": "Insights into Enzymatic Catalysis from Binding and Hydrolysis of Diadenosine Tetraphosphate by E. coli Adenylate Kinase.", "authors": [{"family": "Tischlik", "given": "Sonja", "initials": "S"}, {"family": "Oelker", "given": "Melanie", "initials": "M"}, {"family": "Rogne", "given": "Per", "initials": "P", "orcid": "0000-0002-3687-9200", "researcher": {"href": "https://publications.scilifelab.se/researcher/31042ecc88a94cd6b97cef0508da93fd.json"}}, {"family": "Sauer-Eriksson", "given": "A Elisabeth", "initials": "AE", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Drescher", "given": "Malte", "initials": "M", "orcid": "0000-0002-3571-3452", "researcher": {"href": "https://publications.scilifelab.se/researcher/35108424964e43fbba3e749d8eca0b5b.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2023-08-01", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "62", "issue": "15", "pages": "2238-2243", "issn-l": "0006-2960"}, "abstract": "Adenylate kinases play a crucial role in cellular energy homeostasis through the interconversion of ATP, AMP, and ADP in all living organisms. Here, we explore how adenylate kinase (AdK) from Escherichia coli interacts with diadenosine tetraphosphate (AP4A), a putative alarmone associated with transcriptional regulation, stress, and DNA damage response. From a combination of EPR and NMR spectroscopy together with X-ray crystallography, we found that AdK interacts with AP4A with two distinct modes that occur on disparate time scales. First, AdK dynamically interconverts between open and closed states with equal weights in the presence of AP4A. On a much slower time scale, AdK hydrolyses AP4A, and we suggest that the dynamically accessed substrate-bound open AdK conformation enables this hydrolytic activity. The partitioning of the enzyme into open and closed states is discussed in relation to a recently proposed linkage between active site dynamics and collective conformational dynamics.", "doi": "10.1021/acs.biochem.3c00189", "pmid": "37418448", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10399197"}], "notes": [], "created": "2023-12-01T21:38:02.891Z", "modified": "2025-10-17T13:03:53.617Z"}, {"entity": "publication", "iuid": "efae4466280740f499760f9d309a7d9e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/efae4466280740f499760f9d309a7d9e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/efae4466280740f499760f9d309a7d9e"}}, "title": "Novel catalyst configuration to boost the yield of longer hydrocarbons from methanol-mediated CO2 hydrogenation", "authors": [{"family": "Sharma", "given": "Poonam", "initials": "P"}, {"family": "Ho", "given": "Phuoc Hoang", "initials": "PH"}, {"family": "Di", "given": "Wei", "initials": "W"}, {"family": "Creaser", "given": "Derek", "initials": "D", "orcid": "0000-0002-5569-5706", "researcher": {"href": "https://publications.scilifelab.se/researcher/2725735b0d414204976c0382366bd9f5.json"}}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2023-08-00", "journal": {"title": "Journal of CO2 Utilization", "issn": "2212-9820", "volume": "74", "pages": "102549", "issn-l": null}, "abstract": null, "doi": "10.1016/j.jcou.2023.102549", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-01T21:38:07.488Z", "modified": "2025-10-17T13:03:53.634Z"}, {"entity": "publication", "iuid": "f4c4d40e14b94c4a9af69dd9fc76a0d8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f4c4d40e14b94c4a9af69dd9fc76a0d8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f4c4d40e14b94c4a9af69dd9fc76a0d8"}}, "title": "Thumb-domain dynamics modulate the functional repertoire of DNA-Polymerase IV (DinB).", "authors": [{"family": "Okeke", "given": "Damasus C", "initials": "DC"}, {"family": "Lidman", "given": "Jens", "initials": "J"}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}], "type": "journal article", "published": "2023-07-21", "journal": {"title": "Nucleic Acids Res.", "issn": "1362-4962", "volume": "51", "issue": "13", "pages": "7036-7052", "issn-l": "0305-1048"}, "abstract": "In order to cope with the risk of stress-induced mutagenesis, cells in all kingdoms of life employ Y-family DNA polymerases to resolve resulting DNA lesions and thus maintaining the integrity of the genome. In Escherichia coli, the DNA polymerase IV, or DinB, plays this crucial role in coping with these type of mutations via the so-called translesion DNA synthesis. Despite the availability of several high-resolution crystal structures, important aspects of the functional repertoire of DinB remain elusive. In this study, we use advanced solution NMR spectroscopy methods in combination with biophysical characterization to elucidate the crucial role of the Thumb domain within DinB's functional cycle. We find that the inherent dynamics of this domain guide the recognition of double-stranded (ds) DNA buried within the interior of the DinB domain arrangement and trigger allosteric signals through the DinB protein. Subsequently, we characterized the RNA polymerase interaction with DinB, revealing an extended outside surface of DinB and thus not mutually excluding the DNA interaction. Altogether the obtained results lead to a refined model of the functional repertoire of DinB within the translesion DNA synthesis pathway.", "doi": "10.1093/nar/gkad490", "pmid": "37260088", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10359629"}, {"db": "pii", "key": "7187707"}], "notes": [], "created": "2023-12-04T09:27:47.653Z", "modified": "2025-10-17T13:03:53.664Z"}, {"entity": "publication", "iuid": "c2062c43bdfa45c69bbb44997149a7c9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c2062c43bdfa45c69bbb44997149a7c9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c2062c43bdfa45c69bbb44997149a7c9"}}, "title": "Survivin prevents the polycomb repressor complex 2 from methylating histone 3 lysine 27.", "authors": [{"family": "Jensen", "given": "Maja", "initials": "M"}, {"family": "Chandrasekaran", "given": "Venkataragavan", "initials": "V"}, {"family": "Garc\u00eda-Bonete", "given": "Mar\u00eda-Jos\u00e9", "initials": "MJ"}, {"family": "Li", "given": "Shuxiang", "initials": "S"}, {"family": "Anindya", "given": "Atsarina Larasati", "initials": "AL"}, {"family": "Andersson", "given": "Karin", "initials": "K"}, {"family": "Erlandsson", "given": "Malin C", "initials": "MC"}, {"family": "Oparina", "given": "Nina Y", "initials": "NY"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Panchenko", "given": "Anna R", "initials": "AR"}, {"family": "Bokarewa I", "given": "Maria", "initials": "M"}, {"family": "Katona", "given": "Gergely", "initials": "G"}], "type": "journal article", "published": "2023-07-21", "journal": {"title": "iScience", "issn": "2589-0042", "volume": "26", "issue": "7", "pages": "106976", "issn-l": "2589-0042"}, "abstract": "This study investigates the role of survivin in epigenetic control of gene transcription through interaction with the polycomb repressive complex 2 (PRC2). PRC2 is responsible for silencing gene expression by trimethylating lysine 27 on histone 3. We observed differential expression of PRC2 subunits in CD4+ T cells with varying levels of survivin expression, and ChIP-seq results indicated that survivin colocalizes with PRC2 along DNA. Inhibition of survivin resulted in a significant increase in H3K27 trimethylation, implying that survivin prevents PRC2 from functioning. Peptide microarray showed that survivin interacts with peptides from PRC2 subunits, and machine learning revealed that amino acid composition contains relevant information for predicting survivin interaction. NMR and BLI experiments supported the interaction of survivin with PRC2 subunit EZH2. Finally, protein-protein docking revealed that the survivin-EZH2 interaction interface overlaps with catalytic residues of EZH2, potentially inhibiting its H3K27 methylation activity. These findings suggest that survivin inhibits PRC2 function.", "doi": "10.1016/j.isci.2023.106976", "pmid": "37534134", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10391610"}, {"db": "pii", "key": "S2589-0042(23)01053-2"}], "notes": [], "created": "2023-12-04T09:35:27.557Z", "modified": "2025-10-17T13:03:53.678Z"}, {"entity": "publication", "iuid": "b174f9dfdb4a4fc693ef7617a4b88f0f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b174f9dfdb4a4fc693ef7617a4b88f0f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b174f9dfdb4a4fc693ef7617a4b88f0f"}}, "title": "A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression.", "authors": [{"family": "Deiana", "given": "Marco", "initials": "M", "orcid": "0000-0002-7815-4494", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9efbe74ca3940029d782d3ba645fa34.json"}}, {"family": "Andr\u00e9s Cast\u00e1n", "given": "Jos\u00e9 Mar\u00eda", "initials": "JM", "orcid": "0000-0003-1012-9505", "researcher": {"href": "https://publications.scilifelab.se/researcher/72c1e687626d479bb738b734ddd5ffed.json"}}, {"family": "Josse", "given": "Pierre", "initials": "P", "orcid": "0000-0002-4943-5828", "researcher": {"href": "https://publications.scilifelab.se/researcher/cfa046fb387846e083ce32f9ae3914d9.json"}}, {"family": "Kahsay", "given": "Abraha", "initials": "A"}, {"family": "S\u00e1nchez", "given": "Dar\u00edo Puch\u00e1n", "initials": "DP"}, {"family": "Morice", "given": "Korentin", "initials": "K"}, {"family": "Gillet", "given": "Natacha", "initials": "N", "orcid": "0000-0002-7657-6861", "researcher": {"href": "https://publications.scilifelab.se/researcher/ce5b43ffd5e44fbe926a3d26064b6760.json"}}, {"family": "Ravindranath", "given": "Ranjitha", "initials": "R"}, {"family": "Patel", "given": "Ankit Kumar", "initials": "AK"}, {"family": "Sengupta", "given": "Pallabi", "initials": "P", "orcid": "0000-0002-1413-9412", "researcher": {"href": "https://publications.scilifelab.se/researcher/851c95f648f242e0ba67202279725796.json"}}, {"family": "Obi", "given": "Ikenna", "initials": "I", "orcid": "0000-0003-0364-8964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e46c65e7b0e540b0a7c225d54c1502d7.json"}}, {"family": "Rodriguez-Marquez", "given": "Eva", "initials": "E"}, {"family": "Khrouz", "given": "Lhoussain", "initials": "L", "orcid": "0000-0001-7098-8534", "researcher": {"href": "https://publications.scilifelab.se/researcher/d0b94b97266943628d8e512a2f23c830.json"}}, {"family": "Dumont", "given": "Elise", "initials": "E", "orcid": "0000-0002-2359-111X", "researcher": {"href": "https://publications.scilifelab.se/researcher/9f7b8a4b687c4eacaa550a7b0e1824a0.json"}}, {"family": "Abad Gal\u00e1n", "given": "Laura", "initials": "L", "orcid": "0000-0001-6226-0850", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9c02dcda84044c899f82b88313f5213.json"}}, {"family": "Allain", "given": "Magali", "initials": "M", "orcid": "0000-0002-0893-6028", "researcher": {"href": "https://publications.scilifelab.se/researcher/c9ae4c3cfe4348d5af5dc69a2bb365b0.json"}}, {"family": "Walker", "given": "Bright", "initials": "B", "orcid": "0000-0002-0613-8866", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f28f9f1a7724dac86ba59c897d1ed48.json"}}, {"family": "Ahn", "given": "Hyun Seo", "initials": "HS", "orcid": "0000-0002-6014-0916", "researcher": {"href": "https://publications.scilifelab.se/researcher/45122ada8d3746e2acebcf805bf16e97.json"}}, {"family": "Maury", "given": "Olivier", "initials": "O", "orcid": "0000-0002-4639-643X", "researcher": {"href": "https://publications.scilifelab.se/researcher/bd39f301c4934cf7a3e61b7ba984e63a.json"}}, {"family": "Blanchard", "given": "Philippe", "initials": "P", "orcid": "0000-0002-9408-8108", "researcher": {"href": "https://publications.scilifelab.se/researcher/7b181cd702d54796a6e0058b5facf800.json"}}, {"family": "Le Bahers", "given": "Tangui", "initials": "T", "orcid": "0000-0003-2166-081X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cda268d05eb24dc180332aa1bf3871be.json"}}, {"family": "\u00d6hlund", "given": "Daniel", "initials": "D", "orcid": "0000-0002-5847-2778", "researcher": {"href": "https://publications.scilifelab.se/researcher/42e9e473f68c460098a37e22d0a41369.json"}}, {"family": "von Hofsten", "given": "Jonas", "initials": "J", "orcid": "0000-0003-3730-1790", "researcher": {"href": "https://publications.scilifelab.se/researcher/ee9e4dc7b9a44b818e4c10aea633a934.json"}}, {"family": "Monnereau", "given": "Cyrille", "initials": "C", "orcid": "0000-0002-8928-2416", "researcher": {"href": "https://publications.scilifelab.se/researcher/1712a32086094d52abcac1252d4fd913.json"}}, {"family": "Cabanetos", "given": "Cl\u00e9ment", "initials": "C", "orcid": "0000-0003-3781-887X", "researcher": {"href": "https://publications.scilifelab.se/researcher/a03a47d2558643b4b1bbfd80286e9575.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2023-07-07", "journal": {"title": "Nucleic Acids Res.", "issn": "1362-4962", "volume": "51", "issue": "12", "pages": "6264-6285", "issn-l": "0305-1048"}, "abstract": "Photodynamic therapy (PDT) ideally relies on the administration, selective accumulation and photoactivation of a photosensitizer (PS) into diseased tissues. In this context, we report a new heavy-atom-free fluorescent G-quadruplex (G4) DNA-binding PS, named DBI. We reveal by fluorescence microscopy that DBI preferentially localizes in intraluminal vesicles (ILVs), precursors of exosomes, which are key components of cancer cell proliferation. Moreover, purified exosomal DNA was recognized by a G4-specific antibody, thus highlighting the presence of such G4-forming sequences in the vesicles. Despite the absence of fluorescence signal from DBI in nuclei, light-irradiated DBI-treated cells generated reactive oxygen species (ROS), triggering a 3-fold increase of nuclear G4 foci, slowing fork progression and elevated levels of both DNA base damage, 8-oxoguanine, and double-stranded DNA breaks. Consequently, DBI was found to exert significant phototoxic effects (at nanomolar scale) toward cancer cell lines and tumor organoids. Furthermore, in vivo testing reveals that photoactivation of DBI induces not only G4 formation and DNA damage but also apoptosis in zebrafish, specifically in the area where DBI had accumulated. Collectively, this approach shows significant promise for image-guided PDT.", "doi": "10.1093/nar/gkad365", "pmid": "37191066", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10325911"}, {"db": "pii", "key": "7160217"}], "notes": [], "created": "2024-01-18T13:01:00.383Z", "modified": "2025-10-17T13:03:53.699Z"}, {"entity": "publication", "iuid": "91c4e9ec107348b1ab6fe86f1a84e4e4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/91c4e9ec107348b1ab6fe86f1a84e4e4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/91c4e9ec107348b1ab6fe86f1a84e4e4"}}, "title": "Arabinoxylan supplemented bread: From extraction of fibers to effect of baking, digestion, and fermentation.", "authors": [{"family": "Zhang", "given": "Dongming", "initials": "D"}, {"family": "Rudjito", "given": "Reskandi C", "initials": "RC"}, {"family": "Pieti\u00e4inen", "given": "Solja", "initials": "S"}, {"family": "Chang", "given": "Shu-Chieh", "initials": "SC"}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Vilaplana", "given": "Francisco", "initials": "F"}, {"family": "Jim\u00e9nez-Quero", "given": "Amparo", "initials": "A"}], "type": "journal article", "published": "2023-07-01", "journal": {"title": "Food Chem", "issn": "1873-7072", "volume": "413", "pages": "135660", "issn-l": "0308-8146"}, "abstract": "The intake of dietary fibers is related with important benefits for human health. We produced two different arabinoxylan fibers with (FAX) and without ferulic acid linked (AX), 12.5 and 0.1 mg g-1 of ferulic acid respectively, by subcritical water extraction of wheat bran. Both FAX and AX fibers were used as supplement in bread production, while non-supplemented bread was used as control. Through an enzymatic deconstruction process we investigated the effect of bread making on the fibers, the preservation of their molecular structure (A/X ratio of 0.13 and Mw of 105 Da) and the interaction with other macromolecules in the bread. By mimicking the upper track digestion, we could confirm the non-digestability of the fibers and we used them for the fermentation with B. ovatus and B. adolescentis. The presence of AX fibers during fermentation showed specific substrate adaptation by the probiotic bacteria in correlation with its potential prebiotic effect.", "doi": "10.1016/j.foodchem.2023.135660", "pmid": "36787668", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0308-8146(23)00277-7"}], "notes": [], "created": "2023-05-31T16:05:54.030Z", "modified": "2025-10-17T13:03:53.716Z"}, {"entity": "publication", "iuid": "72f00bdd54f4461ea1328b09c70157ff", "links": {"self": {"href": "https://publications.scilifelab.se/publication/72f00bdd54f4461ea1328b09c70157ff.json"}, "display": {"href": "https://publications.scilifelab.se/publication/72f00bdd54f4461ea1328b09c70157ff"}}, "title": "Role of the supports during phosphorus poisoning of diesel oxidation catalysts", "authors": [{"family": "Ho", "given": "Phuoc Hoang", "initials": "PH"}, {"family": "Shao", "given": "Jieling", "initials": "J", "orcid": "0000-0003-4280-3701", "researcher": {"href": "https://publications.scilifelab.se/researcher/d540cc720a93459283646622effaf85b.json"}}, {"family": "Yao", "given": "Dawei", "initials": "D", "orcid": "0000-0002-5810-6786", "researcher": {"href": "https://publications.scilifelab.se/researcher/43a410d9b9354c42b5cd33e84c3ac3b1.json"}}, {"family": "Di", "given": "Wei", "initials": "W"}, {"family": "Creaser", "given": "Derek", "initials": "D", "orcid": "0000-0002-5569-5706", "researcher": {"href": "https://publications.scilifelab.se/researcher/2725735b0d414204976c0382366bd9f5.json"}}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2023-07-00", "journal": {"title": "Chemical Engineering Journal", "issn": "1385-8947", "volume": "468", "pages": "143548", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cej.2023.143548", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-25T17:06:13.539Z", "modified": "2025-10-17T13:03:53.743Z"}, {"entity": "publication", "iuid": "59058862aab94f83ad7de85224ff1ee7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/59058862aab94f83ad7de85224ff1ee7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/59058862aab94f83ad7de85224ff1ee7"}}, "title": "A model of photosynthetic CO2 assimilation in C3 leaves accounting for respiration and energy recycling by the plastidial oxidative pentose phosphate pathway.", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Augusti", "given": "Angela", "initials": "A", "orcid": "0000-0002-9591-693X", "researcher": {"href": "https://publications.scilifelab.se/researcher/02e12e062b23482993b5840a1ffe5ad2.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}], "type": "journal article", "published": "2023-07-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "239", "issue": "2", "pages": "518-532", "issn-l": "0028-646X"}, "abstract": "Recently, we reported estimates of anaplerotic carbon flux through the oxidative pentose phosphate pathway (OPPP) in chloroplasts into the Calvin-Benson cycle. These estimates were based on intramolecular hydrogen isotope analysis of sunflower leaf starch. However, the isotope method is believed to underestimate the actual flux at low atmospheric CO2 concentration (Ca ). Since the OPPP releases CO2 and reduces NADP+ , it can be expected to affect leaf gas exchange under both rubisco- and RuBP-regeneration-limited conditions. Therefore, we expanded Farquhar-von Caemmerer-Berry models to account for OPPP metabolism. Based on model parameterisation with values from the literature, we estimated OPPP-related effects on leaf carbon and energy metabolism in the sunflowers analysed previously. We found that flux through the plastidial OPPP increases both above and below Ca \u2248 450 ppm (the condition the plants were acclimated to). This is qualitatively consistent with our previous isotope-based estimates, yet gas-exchange-based estimates are larger at low Ca . We discuss our results in relation to regulatory properties of the plastidial and cytosolic OPPP, the proposed variability of CO2 mesophyll conductance, and the contribution of day respiration to the A/Ci curve drop at high Ca . Furthermore, we critically examine the models and parameterisation and derive recommendations for follow-up studies.", "doi": "10.1111/nph.18965", "pmid": "37219361", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-26T07:46:38.663Z", "modified": "2025-10-17T13:03:53.753Z"}, {"entity": "publication", "iuid": "8347943243eb450c8c3b31194a58df08", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8347943243eb450c8c3b31194a58df08.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8347943243eb450c8c3b31194a58df08"}}, "title": "Transport Properties of Protic Ionic Liquids Based on Triazolium and Imidazolium: Development of an Air-Free Conductivity Setup.", "authors": [{"family": "Morais", "given": "Eduardo Maurina", "initials": "EM", "orcid": "0000-0003-1217-6161", "researcher": {"href": "https://publications.scilifelab.se/researcher/9be583be91144489a6b95eea4fb830c6.json"}}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A", "orcid": "0000-0003-4765-8224", "researcher": {"href": "https://publications.scilifelab.se/researcher/4e9c71cee50545969b1d2167c8d03f43.json"}}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal article", "published": "2023-06-30", "journal": {"title": "Molecules", "issn": "1420-3049", "volume": "28", "issue": "13", "issn-l": "1420-3049"}, "abstract": "The dynamical properties of four protic ionic liquids, based on the ethyltriazolium ([C2HTr124]) and the ethylimidazolium ([C2HIm]) cation, were investigated. The associated anions were the triflate ([TfO]) and the bistriflimide ([TFSI]). Ionic conductivity values and self-diffusion coefficients were measured and discussed, extending the discussion to the concept of fragility. Furthermore, in order to allow the measurement of the ionic conductivity of very small volumes (<0.5 mL) of ionic liquid under an inert and dry atmosphere, a new setup was developed. It was found that the cation nature strongly affected the transport properties, the [C2HTr124] cation resulting in slower dynamics than the [C2HIm] one. This was concluded from both conductivity and diffusivity measurements while for both properties, the anion had a lesser effect. By fitting the conductivity data with the Vogel-Fulcher-Tammann (VFT) equation, we could also estimate the fragility of these ionic liquids, which all fell in the range of very fragile glass-forming materials. Finally, the slower dynamics observed in the triazolium-based ionic liquids can be rationalized by the stronger interactions that this cation establishes with both anions, as deduced from the frequency analysis of relevant Raman signatures and density functional theory (DFT) calculations.", "doi": "10.3390/molecules28135147", "pmid": "37446808", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10343569"}, {"db": "pii", "key": "molecules28135147"}], "notes": [], "created": "2023-12-04T09:27:50.225Z", "modified": "2025-10-17T13:03:53.772Z"}, {"entity": "publication", "iuid": "fbe57a7e41b1404ab3841ffec41ea516", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fbe57a7e41b1404ab3841ffec41ea516.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fbe57a7e41b1404ab3841ffec41ea516"}}, "title": "Investigation of cellulose dissolution in morpholinium-based solvents: impact of solvent structural features on cellulose dissolution.", "authors": [{"family": "Naserifar", "given": "Shirin", "initials": "S", "orcid": "0000-0003-4111-2634", "researcher": {"href": "https://publications.scilifelab.se/researcher/1dfa0c9f5427472a93aaa16e2fe0346d.json"}}, {"family": "Koschella", "given": "Andreas", "initials": "A", "orcid": "0000-0001-9265-0163", "researcher": {"href": "https://publications.scilifelab.se/researcher/859780a6471d4679aa1bd0777d858cae.json"}}, {"family": "Heinze", "given": "Thomas", "initials": "T"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal article", "published": "2023-06-15", "journal": {"title": "RSC Adv.", "issn": "2046-2069", "volume": "13", "issue": "27", "pages": "18639-18650", "issn-l": "2046-2069"}, "abstract": "A series of N-methylmorpholinium salts with varying N-alkyl chains and Cl-, OAc- and OH- as counter ions have been synthesized and investigated for their ability to dissolve cellulose, aiming at elucidating solvent structural features affecting cellulose dissolution. Synthesis procedures have been developed to, to a high extent, rely on conversions in water and microwave-assisted reactions employing a reduced number of work-up steps and ion-exchange resins that can be regenerated. Water solutions of morpholinium hydroxides proved capable of dissolving cellulose, with those of them possessing alkyl chains longer than ethyl showing surprising dissolution ability at room-temperature. Morpholinium acetates behaved as ionic liquids, and were also capable of dissolving cellulose when combined with DMSO. The obtained cellulose solutions were characterized according to their chemical and colloidal stability using 13C NMR spectroscopy, size exclusion chromatography and flow sweep measurements, while the ethanol coagulates were investigated in terms of crystallinity using solid state NMR. In contrast, the morpholinium chlorides obtained were hygroscopic with high melting points and low solubility in common organic solvents e.g., acetone, DMSO and DMAc, thus lacking the ability to swell or dissolve cellulose.", "doi": "10.1039/d3ra03370h", "pmid": "37346962", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10280132"}, {"db": "pii", "key": "d3ra03370h"}], "notes": [], "created": "2023-12-01T21:38:05.303Z", "modified": "2025-10-17T13:03:53.786Z"}, {"entity": "publication", "iuid": "8a2d68db2b2a4276bae48da95a92a7c1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8a2d68db2b2a4276bae48da95a92a7c1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8a2d68db2b2a4276bae48da95a92a7c1"}}, "title": "Deciphering the contribution of microbial biomass to the properties of dissolved and particulate organic matter in anaerobic digestates.", "authors": [{"family": "Fern\u00e1ndez-Dom\u00ednguez", "given": "David", "initials": "D"}, {"family": "Yekta", "given": "Sepehr Shakeri", "initials": "SS"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Patureau", "given": "Dominique", "initials": "D"}, {"family": "Jimenez", "given": "Julie", "initials": "J"}], "type": "journal article", "published": "2023-06-15", "journal": {"title": "Sci. Total Environ.", "issn": "1879-1026", "volume": "877", "pages": "162882", "issn-l": "0048-9697"}, "abstract": "The recalcitrant structures either from substrate or microbial biomass contained in digestates after anaerobic digestion (AD) highly influence digestate valorization. To properly assess the microbial biomass contribution to the digested organic matter (OM), a combination of characterization methods and the use of various substrate types in anaerobic continuous reactors was required. The use of totally biodegradable substrates allowed detecting soluble microbial products via fluorescence spectroscopy at emission wavelengths of 420 and 460 nm while the protein-like signature was enhanced by the whey protein. During reactors' operation, a transfer of complex compounds to the dissolved OM from the particulate OM was observed through fluorescence applied on biochemical fractionation. Consequently, the fluorescence complexity index of the dissolved OM increased from 0.59-0.60 to 1.06-1.07, whereas it decreased inversely for the extractable soluble from the particulate OM from 1.16-1.19 to 0.42-0.54. Accordingly, fluorescence regional integration showed differences among reactors based on visual inspection and orthogonal partial latent structures (OPLS) analysis. Similarly, the impact of the substrate type and operation time on the particulate OM was revealed by 13C nuclear magnetic resonance using OPLS, providing a good model (R2X = 0.93 and Q2 = 0.8) with a clear time-trend. A high signal resonated at \u223c30 ppm attributed to CH2-groups in the aliphatic chain of lipid-like structure besides carbohydrates intensities at 60-110 ppm distinguished the reactor fed with whey protein from the other, which was mostly biomass related. Indeed, this latter displayed a higher presence of peptidoglycan (\u03b4H/C: 1.6-2.0/20-25 ppm) derived from microbial biomass by 1H-13C heteronuclear single-quantum coherence (HSQC) nuclear magnetic resonance. Interestingly, the sample distribution obtained by non-metric multidimensional scaling of bacterial communities resembled the attained using 13C NMR properties, opening new research perspectives. Overall, this study discloses the microbial biomass contribution to digestates composition to improve the OM transformation mechanism knowledge.", "doi": "10.1016/j.scitotenv.2023.162882", "pmid": "36934942", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0048-9697(23)01498-5"}], "notes": [], "created": "2023-12-01T21:38:54.399Z", "modified": "2025-10-17T13:03:53.801Z"}, {"entity": "publication", "iuid": "d1c7739a68d54c2ca1aebadf4f91b7f5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d1c7739a68d54c2ca1aebadf4f91b7f5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d1c7739a68d54c2ca1aebadf4f91b7f5"}}, "title": "Production and Characterization of Poly(3-hydroxybutyrate) from Halomonas boliviensis LC1 Cultivated in Hydrolysates of Quinoa Stalks", "authors": [{"family": "Miranda", "given": "Diego A", "initials": "DA", "orcid": "0000-0003-3969-7311", "researcher": {"href": "https://publications.scilifelab.se/researcher/7db3fa9e410e403881eaf069e85a6d92.json"}}, {"family": "Mar\u00edn", "given": "Katherine", "initials": "K"}, {"family": "Sundman", "given": "Ola", "initials": "O", "orcid": "0000-0002-1705-5249", "researcher": {"href": "https://publications.scilifelab.se/researcher/c15a15210b8a41e0826343602778bc6d.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Quillaguaman", "given": "Jorge", "initials": "J", "orcid": "0000-0002-0473-0209", "researcher": {"href": "https://publications.scilifelab.se/researcher/67dfa264cf8f4401a851d35e1b392bf9.json"}}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A", "orcid": "0000-0002-2298-8844", "researcher": {"href": "https://publications.scilifelab.se/researcher/8070792ccead4c809c89943d84cf0e03.json"}}, {"family": "Brostr\u00f6m", "given": "Markus", "initials": "M", "orcid": "0000-0003-1095-9154", "researcher": {"href": "https://publications.scilifelab.se/researcher/0dfb704d36cc4a56b4af4feba403366b.json"}}, {"family": "Carlborg", "given": "Markus", "initials": "M", "orcid": "0000-0003-1170-2203", "researcher": {"href": "https://publications.scilifelab.se/researcher/26fe5bc8719f49819b89db2ffb27b86a.json"}}, {"family": "Lundqvist", "given": "Jenny", "initials": "J"}, {"family": "Romero-Soto", "given": "Luis", "initials": "L", "orcid": "0000-0001-7409-1943", "researcher": {"href": "https://publications.scilifelab.se/researcher/b821f6cfff6240b78db89ac843df7b1b.json"}}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Carrasco", "given": "Cristhian", "initials": "C", "orcid": "0000-0002-4985-6550", "researcher": {"href": "https://publications.scilifelab.se/researcher/cafb0a6d159c42e1a40ed9c39e1f3923.json"}}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C", "orcid": "0000-0002-4258-0512", "researcher": {"href": "https://publications.scilifelab.se/researcher/7300805a6af44b9687438bb882be7e71.json"}}], "type": "journal-article", "published": "2023-06-10", "journal": {"title": "Fermentation", "issn": "2311-5637", "volume": "9", "issue": "6", "pages": "556", "issn-l": null}, "abstract": null, "doi": "10.3390/fermentation9060556", "pmid": null, "labels": {"Integrated Microscopy Technologies Ume\u00e5": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-11-29T13:02:20.268Z", "modified": "2025-10-17T13:03:53.816Z"}, {"entity": "publication", "iuid": "ee06f5e7b1734f8bbe85e081d1a2649b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ee06f5e7b1734f8bbe85e081d1a2649b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ee06f5e7b1734f8bbe85e081d1a2649b"}}, "title": "Creation of distinctive Bax-lipid complexes at mitochondrial membrane surfaces drives pore formation to initiate apoptosis.", "authors": [{"family": "Clifton", "given": "Luke A", "initials": "LA", "orcid": "0000-0001-8754-362X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e26f83508bc7451a9d66123eb9ea747c.json"}}, {"family": "Wacklin-Knecht", "given": "Hanna P", "initials": "HP", "orcid": "0000-0002-5248-1147", "researcher": {"href": "https://publications.scilifelab.se/researcher/962e09a261294bcea30f21ae45b23177.json"}}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU", "orcid": "0000-0002-5636-2567", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8b77280f8a9463a9af768275bc80ae9.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2023-06-02", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "9", "issue": "22", "pages": "eadg7940", "issn-l": "2375-2548"}, "abstract": "Apotosis is an essential process tightly regulated by the Bcl-2 protein family where proapoptotic Bax triggers cell death by perforating the mitochondrial outer membrane. Although intensively studied, the molecular mechanism by which these proteins create apoptotic pores remains elusive. Here, we show that Bax creates pores by extracting lipids from outer mitochondrial membrane mimics by formation of Bax/lipid clusters that are deposited on the membrane surface. Time-resolved neutron reflectometry and Fourier transform infrared spectroscopy revealed two kinetically distinct phases in the pore formation process, both of which were critically dependent on cardiolipin levels. The initially fast adsorption of Bax on the mitochondrial membrane surface is followed by a slower formation of pores and Bax-lipid clusters on the membrane surface. Our findings provide a robust molecular understanding of mitochondrial membrane perforation by cell-killing Bax protein and illuminate the initial phases of programmed cellular death.", "doi": "10.1126/sciadv.adg7940", "pmid": "37267355", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10413641"}], "notes": [], "created": "2023-06-03T11:52:12.695Z", "modified": "2025-10-17T13:03:53.830Z"}, {"entity": "publication", "iuid": "6e5dd03e2dbb47a8a0723e709820e866", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6e5dd03e2dbb47a8a0723e709820e866.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6e5dd03e2dbb47a8a0723e709820e866"}}, "title": "CO2 hydrogenation to light olefins using In2O3 and SSZ-13 catalyst \u2212 Understanding the role of zeolite acidity in olefin production", "authors": [{"family": "Di", "given": "Wei", "initials": "W"}, {"family": "Ho", "given": "Phuoc Hoang", "initials": "PH"}, {"family": "Achour", "given": "Abdenour", "initials": "A", "orcid": "0000-0002-5696-2781", "researcher": {"href": "https://publications.scilifelab.se/researcher/fc97c391d2f74e8c8d3d81025d4c08b5.json"}}, {"family": "Pajalic", "given": "Oleg", "initials": "O", "orcid": "0000-0002-9953-2685", "researcher": {"href": "https://publications.scilifelab.se/researcher/1ec190e4abd14425bcc7b31a2b00c2dd.json"}}, {"family": "Josefsson", "given": "Lars", "initials": "L"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}, {"family": "Creaser", "given": "Derek", "initials": "D", "orcid": "0000-0002-5569-5706", "researcher": {"href": "https://publications.scilifelab.se/researcher/2725735b0d414204976c0382366bd9f5.json"}}], "type": "journal-article", "published": "2023-06-00", "journal": {"title": "Journal of CO2 Utilization", "issn": "2212-9820", "volume": "72", "pages": "102512", "issn-l": null}, "abstract": null, "doi": "10.1016/j.jcou.2023.102512", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2024-01-18T13:00:57.748Z", "modified": "2025-10-17T13:03:53.843Z"}, {"entity": "publication", "iuid": "430743aeba504beba191852cb4a81905", "links": {"self": {"href": "https://publications.scilifelab.se/publication/430743aeba504beba191852cb4a81905.json"}, "display": {"href": "https://publications.scilifelab.se/publication/430743aeba504beba191852cb4a81905"}}, "title": "Disulfide-Bond-Induced Structural Frustration and Dynamic Disorder in a Peroxiredoxin from MAS NMR.", "authors": [{"family": "Troussicot", "given": "Laura", "initials": "L", "orcid": "0000-0001-8297-8886", "researcher": {"href": "https://publications.scilifelab.se/researcher/e1f0d5dfcf0a4998a94ca70484e1a16a.json"}}, {"family": "Vallet", "given": "Alicia", "initials": "A"}, {"family": "Molin", "given": "Mikael", "initials": "M", "orcid": "0000-0002-3903-8503", "researcher": {"href": "https://publications.scilifelab.se/researcher/12e9dc11d1b047d88913ea3bcb2694be.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}, {"family": "Schanda", "given": "Paul", "initials": "P", "orcid": "0000-0002-9350-7606", "researcher": {"href": "https://publications.scilifelab.se/researcher/fb928813cef545fdb7878b863ad096f9.json"}}], "type": "journal article", "published": "2023-05-17", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "145", "issue": "19", "pages": "10700-10711", "issn-l": "0002-7863"}, "abstract": "Disulfide bond formation is fundamentally important for protein structure and constitutes a key mechanism by which cells regulate the intracellular oxidation state. Peroxiredoxins (PRDXs) eliminate reactive oxygen species such as hydrogen peroxide through a catalytic cycle of Cys oxidation and reduction. Additionally, upon Cys oxidation PRDXs undergo extensive conformational rearrangements that may underlie their presently structurally poorly defined functions as molecular chaperones. Rearrangements include high molecular-weight oligomerization, the dynamics of which are, however, poorly understood, as is the impact of disulfide bond formation on these properties. Here we show that formation of disulfide bonds along the catalytic cycle induces extensive \u03bcs time scale dynamics, as monitored by magic-angle spinning NMR of the 216 kDa-large Tsa1 decameric assembly and solution-NMR of a designed dimeric mutant. We ascribe the conformational dynamics to structural frustration, resulting from conflicts between the disulfide-constrained reduction of mobility and the desire to fulfill other favorable contacts.", "doi": "10.1021/jacs.3c01200", "pmid": "37140345", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10197130"}], "notes": [], "created": "2023-05-31T16:06:45.691Z", "modified": "2025-10-17T13:03:53.855Z"}, {"entity": "publication", "iuid": "3d6348328d994274aa26ab9067f436cd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3d6348328d994274aa26ab9067f436cd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3d6348328d994274aa26ab9067f436cd"}}, "title": "Glycan Stability and Flexibility: Thermodynamic and Kinetic Characterization of Nonconventional Hydrogen Bonding in Lewis Antigens.", "authors": [{"family": "Kwon", "given": "Jeahoo", "initials": "J"}, {"family": "Ruda", "given": "Alessandro", "initials": "A"}, {"family": "Azurmendi", "given": "Hugo F", "initials": "HF"}, {"family": "Zarb", "given": "Jasmin", "initials": "J"}, {"family": "Battistel", "given": "Marcos D", "initials": "MD"}, {"family": "Liao", "given": "Liang", "initials": "L"}, {"family": "Asnani", "given": "Ari", "initials": "A", "orcid": "0000-0002-8569-2565", "researcher": {"href": "https://publications.scilifelab.se/researcher/540325dd9902421287f91df18e538631.json"}}, {"family": "Auzanneau", "given": "France-Isabelle", "initials": "FI", "orcid": "0000-0002-3281-2383", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9c4396f7ca4464f914ed56ed86b5e1a.json"}}, {"family": "Widmalm", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0001-8303-4481", "researcher": {"href": "https://publications.scilifelab.se/researcher/7eb393e8ba544f67b39fd6571b4e6efc.json"}}, {"family": "Freedberg", "given": "Dar\u00f3n I", "initials": "DI", "orcid": "0000-0003-1991-5174", "researcher": {"href": "https://publications.scilifelab.se/researcher/bab694a510154b2c9057372338550b5c.json"}}], "type": "journal article", "published": "2023-05-10", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "145", "issue": "18", "pages": "10022-10034", "issn-l": "0002-7863"}, "abstract": "We provide evidence for CH-based nonconventional hydrogen bonds (H-bonds) for 10 Lewis antigens and two of their rhamnose analogues. We also characterize the thermodynamics and kinetics of the H-bonds in these molecules and present a plausible explanation for the presence of nonconventional H-bonds in Lewis antigens. Using an alternative method to simultaneously fit a series of temperature-dependent fast exchange nuclear magnetic resonance (NMR) spectra, we determined that the H-bonded conformation is favored by \u223c1 kcal/mol over the non-H-bonded conformation. Additionally, a comparison of temperature-dependent 13C linewidths in various Lewis antigens and the two rhamnose analogues reveals H-bonds between the carbonyl oxygen of the N-acetyl group of N-acetylglucosamine and the OH2 group of galactose/fucose. The data presented herein provide insight into the contribution of nonconventional H-bonding to molecular structure and could therefore be used for the rational design of therapeutics.", "doi": "10.1021/jacs.2c13104", "pmid": "37099481", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10176581"}], "notes": [], "created": "2023-05-31T16:08:01.866Z", "modified": "2025-10-17T13:03:53.866Z"}, {"entity": "publication", "iuid": "f839472f63d0469bbc09ef291cf67756", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f839472f63d0469bbc09ef291cf67756.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f839472f63d0469bbc09ef291cf67756"}}, "title": "Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization.", "authors": [{"family": "Berruyer", "given": "Pierrick", "initials": "P", "orcid": "0000-0003-1783-6034", "researcher": {"href": "https://publications.scilifelab.se/researcher/4991f346c21843f08d28af1ba0b7d7ff.json"}}, {"family": "Cibaka-Ndaya", "given": "Cynthia", "initials": "C"}, {"family": "Pinon", "given": "Arthur", "initials": "A"}, {"family": "Sanchez", "given": "Cl\u00e9ment", "initials": "C", "orcid": "0000-0002-6426-4844", "researcher": {"href": "https://publications.scilifelab.se/researcher/334c1feec68c4b00b6054c6aa01e78a0.json"}}, {"family": "Drisko", "given": "Glenna L", "initials": "GL", "orcid": "0000-0001-6469-9736", "researcher": {"href": "https://publications.scilifelab.se/researcher/f2328b65c35442bb886a231d08ca9f92.json"}}, {"family": "Emsley", "given": "Lyndon", "initials": "L", "orcid": "0000-0003-1360-2572", "researcher": {"href": "https://publications.scilifelab.se/researcher/d035a7c9c3c34fbda5feaa334a550910.json"}}], "type": "journal article", "published": "2023-05-03", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "145", "issue": "17", "pages": "9700-9707", "issn-l": "0002-7863"}, "abstract": "The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targeted properties. Depending on the morphology and the composition, structures may be measured by laser diffraction, scattering methods, or by electron microscopy. However, it can be difficult to obtain contrast in materials where all the components are organic, which is typically the case for formulated pharmaceuticals, or multi-domain polymers. In nuclear magnetic resonance (NMR) spectroscopy, chemical shifts allow a clear distinction between organic components and can in principle provide the required chemical contrast. Here, we introduce a method to obtain radial images of the internal structure of multi-component particles from NMR measurements of the relay of nuclear hyperpolarization obtained from dynamic nuclear polarization. The method is demonstrated on two samples of hybrid core-shell particles composed of a core of polystyrene with a shell of mesostructured silica filled with the templating agent CTAB and is shown to yield accurate images of the core-shell structures with a nanometer resolution.", "doi": "10.1021/jacs.3c01279", "pmid": "37075271", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:39:51.356Z", "modified": "2025-10-17T13:03:53.910Z"}, {"entity": "publication", "iuid": "2d0ca3bc4bb74317b4b1fd76a9ca3a0c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2d0ca3bc4bb74317b4b1fd76a9ca3a0c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2d0ca3bc4bb74317b4b1fd76a9ca3a0c"}}, "title": "Resolution enhancement of NMR by decoupling with the low-rank Hankel model.", "authors": [{"family": "Qiu", "given": "Tianyu", "initials": "T", "orcid": "0000-0002-6102-8627", "researcher": {"href": "https://publications.scilifelab.se/researcher/c8230b09d4c0478f8deaed3a8b384b94.json"}}, {"family": "Jahangiri", "given": "Amir", "initials": "A", "orcid": "0000-0001-6051-3738", "researcher": {"href": "https://publications.scilifelab.se/researcher/e5925aa696864034a668230fb68d91bf.json"}}, {"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Lesovoy", "given": "Dmitry", "initials": "D"}, {"family": "Agback", "given": "Tatiana", "initials": "T", "orcid": "0000-0003-1325-6024", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ded0891ca3d4bdda4082ffa347ca37a.json"}}, {"family": "Agback", "given": "Peter", "initials": "P"}, {"family": "Achour", "given": "Adnane", "initials": "A", "orcid": "0000-0003-0432-710X", "researcher": {"href": "https://publications.scilifelab.se/researcher/39682601d1a24f5ba1d103bf74c9acbd.json"}}, {"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-0863-2454", "researcher": {"href": "https://publications.scilifelab.se/researcher/e450c06cfb6d4ff3847e5d98dc818d2b.json"}}, {"family": "Orekhov", "given": "Vladislav", "initials": "V", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal article", "published": "2023-05-02", "journal": {"title": "Chem. Commun. (Camb.)", "issn": "1364-548X", "issn-l": "1359-7345", "volume": "59", "issue": "36", "pages": "5475-5478"}, "abstract": "Nuclear magnetic resonance (NMR) spectroscopy has become a formidable tool for biochemistry and medicine. Although J-coupling carries essential structural information it may also limit the spectral resolution. Homonuclear decoupling remains a challenging problem. In this work, we introduce a new approach that uses a specific coupling value as prior knowledge, and the Hankel property of the exponential NMR signal to achieve broadband heteronuclear decoupling using the low-rank method. Our results on synthetic and realistic HMQC spectra demonstrate that the proposed method not only effectively enhances resolution by decoupling, but also maintains sensitivity and suppresses spectral artefacts. The approach can be combined with non-uniform sampling, which means that the resolution can be further improved without any extra acquisition time.", "doi": "10.1039/d2cc06682c", "pmid": "37070867", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC10152455"}], "notes": [], "created": "2023-05-31T16:37:33.329Z", "modified": "2025-10-17T13:03:53.921Z"}, {"entity": "publication", "iuid": "9cb27e961bd34a9eaf7bd49e401cbd13", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9cb27e961bd34a9eaf7bd49e401cbd13.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9cb27e961bd34a9eaf7bd49e401cbd13"}}, "title": "Macro\u2010nutritional balancing in a circumpolar boreal ruminant under winter conditions", "authors": [{"family": "Spitzer", "given": "Robert", "initials": "R", "orcid": "0000-0003-2753-1912", "researcher": {"href": "https://publications.scilifelab.se/researcher/1c48a231a06f41b395bd2c7d98b2b0b2.json"}}, {"family": "Coissac", "given": "Eric", "initials": "E", "orcid": "0000-0001-7507-6729", "researcher": {"href": "https://publications.scilifelab.se/researcher/3f5bd6076600436b88e4b418bf1bba70.json"}}, {"family": "Cromsigt", "given": "Joris P G M", "initials": "JPGM", "orcid": "0000-0002-8632-9469", "researcher": {"href": "https://publications.scilifelab.se/researcher/b5b6042b7ce94610aeb7bfe6ec292744.json"}}, {"family": "Felton", "given": "Annika M", "initials": "AM", "orcid": "0000-0001-5066-1358", "researcher": {"href": "https://publications.scilifelab.se/researcher/854186fbe0744e57beed9eee6f7cb336.json"}}, {"family": "Fohringer", "given": "Christian", "initials": "C", "orcid": "0000-0003-0257-6743", "researcher": {"href": "https://publications.scilifelab.se/researcher/07a2b5abe7994953a80b2b157eb67d9c.json"}}, {"family": "Landman", "given": "Marietjie", "initials": "M", "orcid": "0000-0002-5500-2121", "researcher": {"href": "https://publications.scilifelab.se/researcher/9fd7ed0fe381488b95d33ae1c005cdfe.json"}}, {"family": "Neumann", "given": "Wiebke", "initials": "W", "orcid": "0000-0002-0000-4816", "researcher": {"href": "https://publications.scilifelab.se/researcher/2b05b88506284fe9b1ea9c1a9707e2ad.json"}}, {"family": "Raubenheimer", "given": "David", "initials": "D", "orcid": "0000-0001-9050-1447", "researcher": {"href": "https://publications.scilifelab.se/researcher/ed3f3d271840429bbc9507b5c4de20fa.json"}}, {"family": "Singh", "given": "Navinder J", "initials": "NJ", "orcid": "0000-0002-5131-0004", "researcher": {"href": "https://publications.scilifelab.se/researcher/0bae3b76bb4a4f95a77e41cd929637ff.json"}}, {"family": "Taberlet", "given": "Pierre", "initials": "P", "orcid": "0000-0002-3554-5954", "researcher": {"href": "https://publications.scilifelab.se/researcher/b0c2638ead534898be4264d81df99de2.json"}}, {"family": "Widemo", "given": "Fredrik", "initials": "F", "orcid": "0000-0002-3688-9847", "researcher": {"href": "https://publications.scilifelab.se/researcher/874d367b5b634c96b0a5d20aeba021cc.json"}}], "type": "journal-article", "published": "2023-05-00", "journal": {"title": "Functional Ecology", "issn": "0269-8463", "volume": "37", "issue": "5", "pages": "1256-1268", "issn-l": null}, "abstract": null, "doi": "10.1111/1365-2435.14296", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2026-02-27T17:16:29.634Z", "modified": "2026-02-27T17:16:30.840Z"}, {"entity": "publication", "iuid": "37dd4bac8eab477eba26d4affb0254cd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/37dd4bac8eab477eba26d4affb0254cd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/37dd4bac8eab477eba26d4affb0254cd"}}, "title": "Insulin thermostability in a real-world setting.", "authors": [{"family": "Pendsey", "given": "Sanket", "initials": "S"}, {"family": "James", "given": "Steven", "initials": "S"}, {"family": "Garrett", "given": "Timothy J", "initials": "TJ"}, {"family": "Nord", "given": "Anders Bay", "initials": "AB"}, {"family": "Pendsey", "given": "Sharad", "initials": "S"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Maniam", "given": "Jayanthi", "initials": "J"}, {"family": "Atkinson", "given": "Mark A", "initials": "MA"}, {"family": "Forsander", "given": "Gun", "initials": "G"}, {"family": "Ogle", "given": "Graham D", "initials": "GD"}], "type": "letter", "published": "2023-05-00", "journal": {"title": "Lancet Diabetes Endocrinol", "issn": "2213-8595", "volume": "11", "issue": "5", "pages": "310-312", "issn-l": "2213-8587"}, "abstract": null, "doi": "10.1016/S2213-8587(23)00028-1", "pmid": "37003280", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S2213-8587(23)00028-1"}], "notes": [], "created": "2023-05-31T16:37:49.872Z", "modified": "2025-10-17T13:03:53.937Z"}, {"entity": "publication", "iuid": "0537ea5d739a48e3aae77c917f185712", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0537ea5d739a48e3aae77c917f185712.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0537ea5d739a48e3aae77c917f185712"}}, "title": "Data Processing Methods: Fourier and Beyond", "authors": [{"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Kasprzak", "given": "Pawel", "initials": "P"}, {"family": "Kazimierczuk", "given": "Krzysztof", "initials": "K"}], "type": "other", "published": "2023-04-14", "journal": {"title": "ISBN: 9781119806691", "issn": "ISBN: 9781119806691", "issn-l": null, "volume": null, "issue": null, "pages": "19-46"}, "abstract": null, "doi": "10.1002/9781119806721.ch2", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:38:03.951Z", "modified": "2025-12-18T19:54:06.147Z"}, {"entity": "publication", "iuid": "146f3a2d16da404ab95fbe8aefbc0421", "links": {"self": {"href": "https://publications.scilifelab.se/publication/146f3a2d16da404ab95fbe8aefbc0421.json"}, "display": {"href": "https://publications.scilifelab.se/publication/146f3a2d16da404ab95fbe8aefbc0421"}}, "title": "Lymphoscintigraphic alterations in lower limbs in women with lipedema in comparison to women with overweight/obesity.", "authors": [{"family": "Chachaj", "given": "Angelika", "initials": "A"}, {"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Jeziorek", "given": "Ma\u0142gorzata", "initials": "M"}, {"family": "Sowicz", "given": "Monika", "initials": "M"}, {"family": "Adaszy\u0144ska", "given": "Agnieszka", "initials": "A"}, {"family": "Szuba", "given": "Andrzej", "initials": "A"}], "type": "journal article", "published": "2023-04-10", "journal": {"title": "Front Physiol", "issn": "1664-042X", "volume": "14", "pages": "1099555", "issn-l": null}, "abstract": "Introduction: Lipedema is a bilateral enlargement of the legs due to abnormal depositions of subcutaneous fat. Recent studies using lymphoscintigraphy documented that lipedema associates with lymphatic alterations. It is still not known, whether non-lipedema obesity also leads to similar lymphoscintigraphic changes within lower legs. Clinically, both, lipedema and obesity may progress to secondary lymphedema. The aim of the study was to evaluate lymphoscintigraphy of lower limbs in women with lipedema in comparison to overweight/obese women. Methods: 51 women (in the mean age of 43.3 \u00b1 13.56) with the diagnosis of lipedema and 31 women (in the mean age of 44.7 \u00b1 13.48) with overweight/obesity were enrolled into the study. Women in both study groups had no clinical signs of lymphedema. The groups were matched by mean volume of their legs, calculated using the formula for a truncated cone. Lymphoscintigraphy was evaluated in every women qualitatively. Body composition parameters were assessed using bioelectric impedance analysis (BIA). Results: Lymphoscintigraphic alterations within lower extremities were similar in both, lipedema and overweight/obese groups and were present in majority of women in both study groups. The most common lymphoscintigraphic alteration in both groups were additional lymphatic vessels (in the lipedema group observed in 76.5% of patients and in the overweight/obesity group - in 93.5%). Visualization of popliteal lymph nodes and dermal backflow were observed respectively in 33% and in 5.9% in the group with lipedema and in 45.2% and in 9.7% in the overweight/obesity group. There were significant relationships between severity of lymphoscintigraphic alterations and weight, lean body mass (LBM), total body water (TBW), volume of both legs and thigh circumference in the lipedema group. Such relationships were absent in the overweight/obesity group. Discussion: Our study indicates that lymphatic alterations are present before development to clinically visible secondary lymphedema in both conditions, lipedema and overweight/obesity. In majority of women from both study groups they indicate rather an overload of the lymphatic system than insufficiency. Lymphoscintigraphic alterations are similar in both groups, therefore, lymphoscintigraphy is not a diagnostic tool that might distinguish lipedema from overweight/obesity.", "doi": "10.3389/fphys.2023.1099555", "pmid": "37101701", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC10123278"}, {"db": "pii", "key": "1099555"}], "notes": [], "created": "2023-05-25T17:05:47.425Z", "modified": "2025-10-17T13:03:54.006Z"}, {"entity": "publication", "iuid": "c176740dd310436bb22631ac886b9910", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c176740dd310436bb22631ac886b9910.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c176740dd310436bb22631ac886b9910"}}, "title": "Serum metabolomic profiling identifies potential biomarkers in arthritis in older adults: an exploratory study.", "authors": [{"family": "Cedeno", "given": "Martha", "initials": "M"}, {"family": "Murillo-Saich", "given": "Jessica", "initials": "J"}, {"family": "Coras", "given": "Roxana", "initials": "R"}, {"family": "Cedola", "given": "Francesca", "initials": "F"}, {"family": "Brandy", "given": "Anahy", "initials": "A"}, {"family": "Prior", "given": "Agueda", "initials": "A"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Mateo", "given": "Lourdes", "initials": "L"}, {"family": "Martinez-Morillo", "given": "Melania", "initials": "M"}, {"family": "Guma", "given": "Monica", "initials": "M"}], "type": "journal article", "published": "2023-04-06", "journal": {"title": "Metabolomics", "issn": "1573-3890", "volume": "19", "issue": "4", "pages": "37", "issn-l": "1573-3882"}, "abstract": "Seronegative elderly-onset rheumatoid arthritis (EORA)neg and polymyalgia rheumatica (PMR) have similar clinical characteristics making them difficult to distinguish based on clinical features. We hypothesized that the study of serum metabolome could identify potential biomarkers of PMR vs. EORAneg.\n\nArthritis in older adults (ARTIEL) is an observational prospective cohort with patients older than 60 years of age with newly diagnosed arthritis. Patients' blood samples were compared at baseline with 18 controls. A thorough clinical examination was conducted. A Bruker Avance 600 MHz spectrometer was used to acquire Nuclear Magnetic Resonance (NMR) spectra of serum samples. Chenomx NMR suite 8.5 was used for metabolite identification and quantification.Student t-test, one-way ANOVA, binary linear regression and ROC curve, Pearson's correlation along with pathway analyses were conducted.\n\nTwenty-eight patients were diagnosed with EORAneg and 20 with PMR. EORAneg patients had a mean disease activity score (DAS)-Erythrocyte Sedimentation Rate (ESR) of 6.21 \u00b1 1.00. All PMR patients reported shoulder pain, and 90% reported pelvic pain. Fifty-eight polar metabolites were identified. Of these, 3-hydroxybutyrate, acetate, glucose, glycine, lactate, and o-acetylcholine (o-ACh), were significantly different between groups. Of interest, IL-6 correlated with different metabolites in PMR and EORAneg suggesting different inflammatory activated pathways. Finally, lactate, o-ACh, taurine, and sex (female) were identified as distinguishable factors of PMR from EORAneg with a sensitivity of 90%, specificity of 92.3%, and an AUC of 0.925 (p < 0.001).\n\nThese results suggest that EORAneg and PMR have different serum metabolomic profiles that might be related to their pathobiology and can be used as biomarker to discriminate between both diseases.", "doi": "10.1007/s11306-023-02004-y", "pmid": "37022535", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1007/s11306-023-02004-y"}], "notes": [], "created": "2023-05-31T16:38:39.852Z", "modified": "2025-10-17T13:03:54.019Z"}, {"entity": "publication", "iuid": "6e45bbb61f8a483a8fab566eb9826a64", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6e45bbb61f8a483a8fab566eb9826a64.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6e45bbb61f8a483a8fab566eb9826a64"}}, "title": "Metabolomics of early myocardial ischemia.", "authors": [{"family": "Hasselbalch", "given": "Rasmus Bo", "initials": "RB", "orcid": "0000-0003-4274-6268", "researcher": {"href": "https://publications.scilifelab.se/researcher/47a731e171864b0e9b56576dd172480e.json"}}, {"family": "Kristensen", "given": "Jonas Henrik", "initials": "JH"}, {"family": "Strandkj\u00e6r", "given": "Nina", "initials": "N"}, {"family": "J\u00f8rgensen", "given": "Nicoline", "initials": "N"}, {"family": "Bundgaard", "given": "Henning", "initials": "H"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Iversen", "given": "Kasper Karmark", "initials": "KK"}], "type": "journal article", "published": "2023-04-01", "journal": {"title": "Metabolomics", "issn": "1573-3890", "volume": "19", "issue": "4", "pages": "33", "issn-l": "1573-3882"}, "abstract": "Diagnosing myocardial infarction is difficult during the initial phase. As, acute myocardial ischemia is associated with changes in metabolic pathways, metabolomics may provide ways of identifying early stages of ischemia. We investigated the changes in metabolites after induced ischemia in humans using nuclear magnetic resonance spectroscopy (NMR).\n\nWe included patients undergoing elective coronary angiography showing normal coronary arteries. These were randomized into 4 groups and underwent coronary artery occlusion for 0, 30, 60 or 90 s. Blood was collected over the next 3 h and analyzed using NMR. We used 2-way ANOVA of time from baseline- and treatment group to find metabolites that changed significantly following the intervention and principal component analysis (PCA) to investigate changes between the 90 s ischemia- and control groups at 15 and 60 min after intervention.\n\nWe included 34 patients. The most pronounced changes were observed in the lipid metabolism where 38 of 112 lipoprotein parameters (34%) showed a significant difference between the patients exposed to ischemia and the control group. There was a decrease in total plasma triglycerides over the first hour followed by a normalization. The principal component analysis showed a effects of the treatment after just 15 min. These effects were dominated by changes in high-density lipoprotein. An increase in lactic acid levels was detected surprisingly late, 1-2 h after the ischemia.\n\nWe investigated the earliest changes in metabolites of patients undergoing brief myocardial ischemia and found that ischemia led to changes throughout the lipid metabolism as early as 15 min post-intervention.", "doi": "10.1007/s11306-023-01999-8", "pmid": "37002479", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC10066099"}, {"db": "pii", "key": "10.1007/s11306-023-01999-8"}], "notes": [], "created": "2023-05-31T16:08:33.240Z", "modified": "2025-10-17T13:03:54.035Z"}, {"entity": "publication", "iuid": "0ebe2092a422498f8fc0e6584f8ab27e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0ebe2092a422498f8fc0e6584f8ab27e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0ebe2092a422498f8fc0e6584f8ab27e"}}, "title": "Xylan glucuronic acid side chains fix suberin-like aliphatic compounds to wood cell walls.", "authors": [{"family": "Derba-Maceluch", "given": "Marta", "initials": "M", "orcid": "0000-0002-8034-3630", "researcher": {"href": "https://publications.scilifelab.se/researcher/a5be452cef9048e19a08fa8043b74329.json"}}, {"family": "Mitra", "given": "Madhusree", "initials": "M", "orcid": "0000-0002-8653-8770", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c1827f45c7f4853888f15d857b7e414.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Liu", "given": "Xiaokun", "initials": "X", "orcid": "0000-0002-4889-8361", "researcher": {"href": "https://publications.scilifelab.se/researcher/60c620ba549d4fe68d3454ac182eea9b.json"}}, {"family": "Gandla", "given": "Madhavi L", "initials": "ML", "orcid": "0000-0003-2798-6298", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1e32323239243999cbb5f1dcc06279a.json"}}, {"family": "Barbut", "given": "F\u00e9lix R", "initials": "FR", "orcid": "0000-0001-5395-6776", "researcher": {"href": "https://publications.scilifelab.se/researcher/8df5c17bbf0440fd8be22761c2df9a6f.json"}}, {"family": "Abreu", "given": "Ilka N", "initials": "IN", "orcid": "0000-0003-4728-0161", "researcher": {"href": "https://publications.scilifelab.se/researcher/1cb725d57dfe40588d386dafe2c58479.json"}}, {"family": "Donev", "given": "Evgeniy N", "initials": "EN", "orcid": "0000-0002-7279-0481", "researcher": {"href": "https://publications.scilifelab.se/researcher/26467c84e2664b4980a4ed04335860ad.json"}}, {"family": "Urbancsok", "given": "J\u00e1nos", "initials": "J", "orcid": "0000-0003-3237-6806", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab6f0e25417543f49060959d3af92967.json"}}, {"family": "Moritz", "given": "Thomas", "initials": "T", "orcid": "0000-0002-4258-3190", "researcher": {"href": "https://publications.scilifelab.se/researcher/95ad5b7fe48f42eda1328f54a385e097.json"}}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Tsang", "given": "Adrian", "initials": "A", "orcid": "0000-0002-5892-4797", "researcher": {"href": "https://publications.scilifelab.se/researcher/279a316189934622a01a4462ab46ae90.json"}}, {"family": "Powlowski", "given": "Justin", "initials": "J"}, {"family": "Master", "given": "Emma R", "initials": "ER", "orcid": "0000-0002-6837-9817", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8b15165d3c44d74a533948db1aa2d9a.json"}}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ", "orcid": "0000-0001-6817-1031", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9bf45f4790e4360b19ec021469cfad2.json"}}], "type": "journal article", "published": "2023-04-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "238", "issue": "1", "pages": "297-312", "issn-l": "0028-646X"}, "abstract": "Wood is the most important repository of assimilated carbon in the biosphere, in the form of large polymers (cellulose, hemicelluloses including glucuronoxylan, and lignin) that interactively form a composite, together with soluble extractives including phenolic and aliphatic compounds. Molecular interactions among these compounds are not fully understood. We have targeted the expression of a fungal \u03b1-glucuronidase to the wood cell wall of aspen (Populus tremula L. \u00d7 tremuloides Michx.) and Arabidopsis (Arabidopsis thaliana (L.) Heynh), to decrease contents of the 4-O-methyl glucuronopyranose acid (mGlcA) substituent of xylan, to elucidate mGlcA's functions. The enzyme affected the content of aliphatic insoluble cell wall components having composition similar to suberin, which required mGlcA for binding to cell walls. Such suberin-like compounds have been previously identified in decayed wood, but here, we show their presence in healthy wood of both hardwood and softwood species. By contrast, \u03b3-ester bonds between mGlcA and lignin were insensitive to cell wall-localized \u03b1-glucuronidase, supporting the intracellular formation of these bonds. These findings challenge the current view of the wood cell wall composition and reveal a novel function of mGlcA substituent of xylan in fastening of suberin-like compounds to cell wall. They also suggest an intracellular initiation of lignin-carbohydrate complex assembly.", "doi": "10.1111/nph.18712", "pmid": "36600379", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-01-17T14:34:16.423Z", "modified": "2025-10-17T13:03:54.053Z"}, {"entity": "publication", "iuid": "d8d29b6b579d48ae8be6d25a0a8e375b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d8d29b6b579d48ae8be6d25a0a8e375b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d8d29b6b579d48ae8be6d25a0a8e375b"}}, "title": "Effect of alkalinity on the diffusion of solvent-fractionated lignin through cellulose membranes", "authors": [{"family": "Ghaffari", "given": "Roujin", "initials": "R"}, {"family": "Almqvist", "given": "Henrik", "initials": "H"}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Sapouna", "given": "Ioanna", "initials": "I"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Lid\u00e9n", "given": "Gunnar", "initials": "G"}, {"family": "Lawoko", "given": "Martin", "initials": "M"}, {"family": "Larsson", "given": "Anette", "initials": "A"}], "type": "journal-article", "published": "2023-04-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "30", "issue": "6", "pages": "3685-3698", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-023-05098-8", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:08:45.428Z", "modified": "2025-10-17T13:03:54.079Z"}, {"entity": "publication", "iuid": "2f73866ac9064debb45a102bc0c8dd75", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2f73866ac9064debb45a102bc0c8dd75.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2f73866ac9064debb45a102bc0c8dd75"}}, "title": "On the hydrothermal depolymerisation of kraft lignin using glycerol as a capping agent", "authors": [{"family": "Ahlbom", "given": "Anders", "initials": "A", "orcid": "0000-0002-5055-041X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e203383a51904b50ae95b804a1e569e8.json"}}, {"family": "Maschietti", "given": "Marco", "initials": "M"}, {"family": "Nielsen", "given": "Rudi", "initials": "R"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2023-03-28", "journal": {"issn": "0018-3830", "volume": "77", "issue": "3", "pages": "159-169", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2022-0146", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:09:39.519Z", "modified": "2025-10-17T13:03:54.091Z"}, {"entity": "publication", "iuid": "e0b5a08d66744faf9907e2d87be245cf", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e0b5a08d66744faf9907e2d87be245cf.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e0b5a08d66744faf9907e2d87be245cf"}}, "title": "Insights into Photosensitized Reactions for Upgrading Lignin", "authors": [{"family": "Riddell", "given": "Alexander", "initials": "A"}, {"family": "Hynynen", "given": "Jonna", "initials": "J", "orcid": "0000-0003-4543-928X", "researcher": {"href": "https://publications.scilifelab.se/researcher/5b98460076c840a58492f25c5844f65a.json"}}, {"family": "Baena-Moreno", "given": "Francisco", "initials": "F"}, {"family": "Achour", "given": "Abdenour", "initials": "A"}, {"family": "Westman", "given": "Gunnar", "initials": "G", "orcid": "0000-0001-6150-5203", "researcher": {"href": "https://publications.scilifelab.se/researcher/90047f5f419945468fcd0b24dc677327.json"}}, {"family": "Park\u00e5s", "given": "Jim", "initials": "J"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2023-03-27", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "volume": "11", "issue": "12", "pages": "4850-4859", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.3c00097", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:07:35.527Z", "modified": "2025-10-17T13:03:54.115Z"}, {"entity": "publication", "iuid": "7825594a1b6541fe98cf81d4b3623faa", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7825594a1b6541fe98cf81d4b3623faa.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7825594a1b6541fe98cf81d4b3623faa"}}, "title": "Conformational Dynamics of Phytoglobin BvPgb1.2 from Beta vulgaris ssp. vulgaris.", "authors": [{"family": "Christensen", "given": "Simon", "initials": "S", "orcid": "0000-0002-4422-5311", "researcher": {"href": "https://publications.scilifelab.se/researcher/b6ecf8e0ff1d4bf893ab7d6d4b7ec4f7.json"}}, {"family": "Stenstr\u00f6m", "given": "Olof", "initials": "O"}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}, {"family": "B\u00fclow", "given": "Leif", "initials": "L", "orcid": "0000-0003-4966-8610", "researcher": {"href": "https://publications.scilifelab.se/researcher/74ae5c1538cb445b8b103d3821594119.json"}}], "type": "journal article", "published": "2023-02-16", "journal": {"title": "Int J Mol Sci", "issn": "1422-0067", "volume": "24", "issue": "4", "issn-l": null}, "abstract": "Plant hemoglobins, often referred to as phytoglobins, play important roles in abiotic stress tolerance. Several essential small physiological metabolites can be bound to these heme proteins. In addition, phytoglobins can catalyze a range of different oxidative reactions in vivo. These proteins are often oligomeric, but the degree and relevance of subunit interactions are largely unknown. In this study, we delineate which residues are involved in dimer formation of a sugar beet phytoglobin type 1.2 (BvPgb1.2) using NMR relaxation experiments. E. coli cells harboring a phytoglobin expression vector were cultivated in isotope-labeled (2H, 13C and 15N) M9 medium. The triple-labeled protein was purified to homogeneity using two chromatographic steps. Two forms of BvPgb1.2 were examined, the oxy-form and the more stable cyanide-form. Using three-dimensional triple-resonance NMR experiments, sequence-specific assignments for CN-bound BvPgb1.2 were achieved for 137 backbone amide cross-peaks in the 1H-15N TROSY spectrum, which amounts to 83% of the total number of 165 expected cross-peaks. A large proportion of the non-assigned residues are located in \u03b1-helixes G and H, which are proposed to be involved in protein dimerization. Such knowledge around dimer formation will be instrumental for developing a better understanding of phytoglobins' roles in planta.", "doi": "10.3390/ijms24043973", "pmid": "36835381", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC9961634"}, {"db": "pii", "key": "ijms24043973"}], "notes": [], "created": "2023-05-31T16:09:17.498Z", "modified": "2025-10-17T13:03:54.126Z"}, {"entity": "publication", "iuid": "4633312759ee4d76ab7bd16b931b76d6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4633312759ee4d76ab7bd16b931b76d6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4633312759ee4d76ab7bd16b931b76d6"}}, "title": "Boron-Mediated Regioselective Aromatic C-H Functionalization via an Aryl BF2 Complex.", "authors": [{"family": "Shinde", "given": "Ganesh H", "initials": "GH"}, {"family": "Sund\u00e9n", "given": "Henrik", "initials": "H", "orcid": "0000-0001-6202-7557", "researcher": {"href": "https://publications.scilifelab.se/researcher/a8d31cf88d5b444daba69893de07e271.json"}}], "type": "journal article", "published": "2023-02-16", "journal": {"title": "Chemistry", "issn": "1521-3765", "volume": "29", "issue": "10", "pages": "e202203505", "issn-l": "0947-6539"}, "abstract": "An efficient regioselective functionalization of 2-aryl-heteroarenes and aryl aldehydes via an azaaryl BF2 complex has been developed. Mechanistically the reaction comprises fluoride to bromide ligand exchange on an aryl boron species and consecutive C-B bond cleavage to deliver a broad range of functionalized products. The reaction is high yielding, has a broad substrate scope where several different heteroarenes can be functionalized with chloro, bromo, iodo, hydroxyl, amine and BF2 in a highly regioselective fashion. The method can be applied for late-stage functionalization or for rapid skeleton remodeling with for instance cross-couplings.", "doi": "10.1002/chem.202203505", "pmid": "36383388", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:07:08.960Z", "modified": "2025-10-17T13:03:54.137Z"}, {"entity": "publication", "iuid": "eaf993541fa444688b97115089ffa8bb", "links": {"self": {"href": "https://publications.scilifelab.se/publication/eaf993541fa444688b97115089ffa8bb.json"}, "display": {"href": "https://publications.scilifelab.se/publication/eaf993541fa444688b97115089ffa8bb"}}, "title": "Primary Structure of Glycans by NMR Spectroscopy.", "authors": [{"family": "Fontana", "given": "Carolina", "initials": "C"}, {"family": "Widmalm", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0001-8303-4481", "researcher": {"href": "https://publications.scilifelab.se/researcher/7eb393e8ba544f67b39fd6571b4e6efc.json"}}], "type": "journal article", "published": "2023-02-08", "journal": {"title": "Chem. Rev.", "issn": "1520-6890", "volume": "123", "issue": "3", "pages": "1040-1102", "issn-l": "0009-2665"}, "abstract": "Glycans, carbohydrate molecules in the realm of biology, are present as biomedically important glycoconjugates and a characteristic aspect is that their structures in many instances are branched. In determining the primary structure of a glycan, the sugar components including the absolute configuration and ring form, anomeric configuration, linkage(s), sequence, and substituents should be elucidated. Solution state NMR spectroscopy offers a unique opportunity to resolve all these aspects at atomic resolution. During the last two decades, advancement of both NMR experiments and spectrometer hardware have made it possible to unravel carbohydrate structure more efficiently. These developments applicable to glycans include, inter alia, NMR experiments that reduce spectral overlap, use selective excitations, record tilted projections of multidimensional spectra, acquire spectra by multiple receivers, utilize polarization by fast-pulsing techniques, concatenate pulse-sequence modules to acquire several spectra in a single measurement, acquire pure shift correlated spectra devoid of scalar couplings, employ stable isotope labeling to efficiently obtain homo- and/or heteronuclear correlations, as well as those that rely on dipolar cross-correlated interactions for sequential information. Refined computer programs for NMR spin simulation and chemical shift prediction aid the structural elucidation of glycans, which are notorious for their limited spectral dispersion. Hardware developments include cryogenically cold probes and dynamic nuclear polarization techniques, both resulting in enhanced sensitivity as well as ultrahigh field NMR spectrometers with a 1H NMR resonance frequency higher than 1 GHz, thus improving resolution of resonances. Taken together, the developments have made and will in the future make it possible to elucidate carbohydrate structure in great detail, thereby forming the basis for understanding of how glycans interact with other molecules.", "doi": "10.1021/acs.chemrev.2c00580", "pmid": "36622423", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC9912281"}], "notes": [], "created": "2023-05-31T16:08:59.944Z", "modified": "2025-10-17T13:03:54.154Z"}, {"entity": "publication", "iuid": "ed9494f9343949758d6f5f576dd25b8d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ed9494f9343949758d6f5f576dd25b8d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ed9494f9343949758d6f5f576dd25b8d"}}, "title": "Hypercomplex Low Rank Reconstruction for NMR Spectroscopy", "authors": [{"family": "Guo", "given": "Yi", "initials": "Y"}, {"family": "Zhan", "given": "Jiaying", "initials": "J"}, {"family": "Tu", "given": "Zhangren", "initials": "Z"}, {"family": "Zhou", "given": "Yirong", "initials": "Y"}, {"family": "Wu", "given": "Jianfan", "initials": "J"}, {"family": "Hong", "given": "Qing", "initials": "Q"}, {"family": "Huang", "given": "Yuqing", "initials": "Y"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}, {"family": "Qu", "given": "Xiaobo", "initials": "X"}, {"family": "Guo", "given": "Di", "initials": "D", "orcid": "0000-0002-9910-5720", "researcher": {"href": "https://publications.scilifelab.se/researcher/0450ec43a296466d8a31387fa3bd9ea6.json"}}], "type": "journal-article", "published": "2023-02-00", "journal": {"title": "Signal Processing", "issn": "0165-1684", "volume": "203", "pages": "108809", "issn-l": null}, "abstract": null, "doi": "10.1016/j.sigpro.2022.108809", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-12-05T08:02:13.061Z", "modified": "2025-10-17T13:03:54.214Z"}, {"entity": "publication", "iuid": "51393bfb428f4dfbb29d949180e909d5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/51393bfb428f4dfbb29d949180e909d5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/51393bfb428f4dfbb29d949180e909d5"}}, "title": "Evaluation of kraft and hydrolysis lignin hydroconversion over unsupported NiMoS catalyst", "authors": [{"family": "Achour", "given": "Abdenour", "initials": "A"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Creaser", "given": "Derek", "initials": "D"}, {"family": "Olsson", "given": "Louise", "initials": "L"}], "type": "journal-article", "published": "2023-02-00", "journal": {"title": "Chemical Engineering Journal", "issn": "1385-8947", "volume": "453", "pages": "139829", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cej.2022.139829", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-01-17T14:33:52.141Z", "modified": "2025-10-17T13:03:54.255Z"}, {"entity": "publication", "iuid": "5d3d1e6d48544b3f96d445dacc2b1899", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5d3d1e6d48544b3f96d445dacc2b1899.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5d3d1e6d48544b3f96d445dacc2b1899"}}, "title": "The effect of side chain variations on quinazoline-pyrimidine G-quadruplex DNA ligands.", "authors": [{"family": "Bhuma", "given": "Naresh", "initials": "N"}, {"family": "Chand", "given": "Karam", "initials": "K"}, {"family": "Andr\u00e9asson", "given": "M\u00e5ns", "initials": "M"}, {"family": "Mason", "given": "James", "initials": "J"}, {"family": "Das", "given": "Rabindra Nath", "initials": "RN"}, {"family": "Patel", "given": "Ankit Kumar", "initials": "AK"}, {"family": "\u00d6hlund", "given": "Daniel", "initials": "D"}, {"family": "Chorell", "given": "Erik", "initials": "E"}], "type": "journal article", "published": "2023-01-08", "journal": {"title": "Eur J Med Chem", "issn": "1768-3254", "volume": "248", "pages": "115103", "issn-l": "0223-5234"}, "abstract": "G-quadruplex (G4) DNA structures are involved in central biological processes such as DNA replication and transcription. These DNA structures are enriched in promotor regions of oncogenes and are thus promising as novel gene silencing therapeutic targets that can be used to regulate expression of oncoproteins and in particular those that has proven hard to drug with conventional strategies. G4 DNA structures in general have a well-defined and hydrophobic binding area that also is very flat and featureless and there are ample examples of G4 ligands but their further progression towards drug development is limited. In this study, we use synthetic organic chemistry to equip a drug-like and low molecular weight central fragment with different side chains and evaluate how this affect the compound's selectivity and ability to bind and stabilize G4 DNA. Furthermore, we study the binding interactions of the compounds and connect the experimental observations with the compound's structural conformations and electrostatic potentials to understand the basis for the observed improvements. Finally, we evaluate the top candidates' ability to selectively reduce cancer cell growth in a 3D co-culture model of pancreatic cancer which show that this is a powerful approach to generate highly active and selective low molecular weight G4 ligands with a promising therapeutic window.", "doi": "10.1016/j.ejmech.2023.115103", "pmid": "36645982", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0223-5234(23)00018-1"}], "notes": [], "created": "2023-01-17T14:33:49.986Z", "modified": "2025-10-17T13:03:54.300Z"}, {"entity": "publication", "iuid": "16409c07247d4e13b43ec9abf061efb4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/16409c07247d4e13b43ec9abf061efb4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/16409c07247d4e13b43ec9abf061efb4"}}, "title": "NMR spectrum reconstruction as a pattern recognition problem.", "authors": [{"family": "Jahangiri", "given": "Amir", "initials": "A"}, {"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Lesovoy", "given": "Dmitry", "initials": "D"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}, {"family": "Agback", "given": "Peter", "initials": "P"}, {"family": "Achour", "given": "Adnane", "initials": "A"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}], "type": "journal article", "published": "2023-01-00", "journal": {"title": "J Magn Reson", "issn": "1096-0856", "issn-l": null, "volume": "346", "issue": null, "pages": "107342"}, "abstract": "A new deep neural network based on the WaveNet architecture (WNN) is presented, which is designed to grasp specific patterns in the NMR spectra. When trained at a fixed non-uniform sampling (NUS) schedule, the WNN benefits from pattern recognition of the corresponding point spread function (PSF) pattern produced by each spectral peak resulting in the highest quality and robust reconstruction of the NUS spectra as demonstrated in simulations and exemplified in this work on 2D 1H-15N correlation spectra of three representative globular proteins with different sizes: Ubiquitin (8.6 kDa), Azurin (14 kDa), and Malt1 (44 kDa). The pattern recognition by WNN is also demonstrated for successful virtual homo-decoupling in a 2D methyl 1H-13C - HMQC spectrum of MALT1. We demonstrate using WNN that prior knowledge about the NUS schedule, which so far was not been fully exploited, can be used for designing new powerful NMR processing techniques that surpass the existing algorithmic methods.", "doi": "10.1016/j.jmr.2022.107342", "pmid": "36459916", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pii", "key": "S1090-7807(22)00200-2"}], "notes": [], "created": "2023-05-31T16:38:21.045Z", "modified": "2025-10-17T13:03:54.313Z"}, {"entity": "publication", "iuid": "052a56d390584119a69ac5c04ac89277", "links": {"self": {"href": "https://publications.scilifelab.se/publication/052a56d390584119a69ac5c04ac89277.json"}, "display": {"href": "https://publications.scilifelab.se/publication/052a56d390584119a69ac5c04ac89277"}}, "title": "On the understanding of bio-oil formation from the hydrothermal liquefaction of organosolv lignin isolated from softwood and hardwood sawdust", "authors": [{"family": "Paulsen Thoresen", "given": "Petter", "initials": "P"}, {"family": "Fahrni", "given": "Jonas", "initials": "J"}, {"family": "Lange", "given": "Heiko", "initials": "H"}, {"family": "Hertzog", "given": "Jasmine", "initials": "J"}, {"family": "Carr\u00e9", "given": "Vincent", "initials": "V"}, {"family": "Zhou", "given": "Ming", "initials": "M", "orcid": "0000-0002-7477-4960", "researcher": {"href": "https://publications.scilifelab.se/researcher/d2046f965028442cb38b67ca86cc7d41.json"}}, {"family": "Trubetskaya", "given": "Anna", "initials": "A"}, {"family": "Aubriet", "given": "Fr\u00e9d\u00e9ric", "initials": "F"}, {"family": "Hedlund", "given": "Jonas", "initials": "J"}, {"family": "Gustafsson", "given": "Tomas", "initials": "T"}, {"family": "Rova", "given": "Ulrika", "initials": "U"}, {"family": "Christakopoulos", "given": "Paul", "initials": "P", "orcid": "0000-0003-0079-5950", "researcher": {"href": "https://publications.scilifelab.se/researcher/189f9c7ab42e418997f6c9280752bd93.json"}}, {"family": "Matsakas", "given": "Leonidas", "initials": "L", "orcid": "0000-0002-3687-6173", "researcher": {"href": "https://publications.scilifelab.se/researcher/891e66e99119460098d5d2f2e9213216.json"}}], "type": "journal-article", "published": "2023-00-00", "journal": {"title": "Sustainable Energy Fuels", "issn": "2398-4902", "volume": "7", "issue": "22", "pages": "5361-5373", "issn-l": null}, "abstract": null, "doi": "10.1039/d3se00976a", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-01T21:40:06.545Z", "modified": "2025-10-17T13:03:54.331Z"}, {"entity": "publication", "iuid": "5a41f609d0a7422090328e18dbaccc3b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5a41f609d0a7422090328e18dbaccc3b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5a41f609d0a7422090328e18dbaccc3b"}}, "title": "Metabolomics-based analysis in Daphnia magna after exposure to low environmental concentrations of polystyrene nanoparticles", "authors": [{"family": "Kelpsiene", "given": "Egle", "initials": "E", "orcid": "0000-0002-7952-5760", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f09682cac574bb1a6444f2ec1aa3f7a.json"}}, {"family": "Cedervall", "given": "Tommy", "initials": "T", "orcid": "0000-0003-2255-8446", "researcher": {"href": "https://publications.scilifelab.se/researcher/67b64ef9c4ed4f81bb173808fc11df12.json"}}, {"family": "Malmendal", "given": "Anders", "initials": "A", "orcid": "0000-0002-8413-9717", "researcher": {"href": "https://publications.scilifelab.se/researcher/624721e006904101aaf47cbf2f468337.json"}}], "type": "journal-article", "published": "2023-00-00", "journal": {"title": "Environ. Sci.: Nano", "issn": "2051-8153", "volume": "10", "issue": "7", "pages": "1858-1866", "issn-l": null}, "abstract": null, "doi": "10.1039/d3en00142c", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:28:01.896Z", "modified": "2025-10-17T13:03:54.343Z"}, {"entity": "publication", "iuid": "30915144a129449495a976395f4c87d4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/30915144a129449495a976395f4c87d4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/30915144a129449495a976395f4c87d4"}}, "title": "Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches", "authors": [{"family": "Ghasemi", "given": "Shima", "initials": "S", "orcid": "0000-0001-7915-1546", "researcher": {"href": "https://publications.scilifelab.se/researcher/da6334534d4e4ba98271382366d0f1f4.json"}}, {"family": "Ornago", "given": "Luca", "initials": "L", "orcid": "0000-0001-5293-2887", "researcher": {"href": "https://publications.scilifelab.se/researcher/dcb93ed5fdd74f3c8c25591fb32f6209.json"}}, {"family": "Liasi", "given": "Zacharias", "initials": "Z", "orcid": "0000-0001-6722-5640", "researcher": {"href": "https://publications.scilifelab.se/researcher/a5e2463d66ee42acb6d3becde3426eaa.json"}}, {"family": "Johansen", "given": "Magnus Bukhave", "initials": "MB", "orcid": "0000-0002-4321-4493", "researcher": {"href": "https://publications.scilifelab.se/researcher/8597715958454cdc96eebde7b48cbf1f.json"}}, {"family": "von Buchwald", "given": "Theo Juncker", "initials": "TJ", "orcid": "0000-0002-4812-7073", "researcher": {"href": "https://publications.scilifelab.se/researcher/d4b1d3d335d44f53bdbecd4f5989323b.json"}}, {"family": "Hillers-Bendtsen", "given": "Andreas Erbs", "initials": "AE", "orcid": "0000-0003-4960-8802", "researcher": {"href": "https://publications.scilifelab.se/researcher/e8e419075879433997db0e3f530cd4f3.json"}}, {"family": "van der Poel", "given": "Sebastiaan", "initials": "S", "orcid": "0009-0009-6323-3665", "researcher": {"href": "https://publications.scilifelab.se/researcher/8625b22aefda48988827fe5abb50fb5a.json"}}, {"family": "H\u00f6lzel", "given": "Helen", "initials": "H", "orcid": "0000-0003-2312-9934", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f97ebcc004046c182f7dd5e0961afd2.json"}}, {"family": "Wang", "given": "Zhihang", "initials": "Z", "orcid": "0000-0002-9961-3346", "researcher": {"href": "https://publications.scilifelab.se/researcher/a91a7763f8a64adc829793115279d707.json"}}, {"family": "Amombo Noa", "given": "Francoise M", "initials": "FM", "orcid": "0000-0001-8361-3432", "researcher": {"href": "https://publications.scilifelab.se/researcher/356360265b1b48fd83ee93eff4182d61.json"}}, {"family": "\u00d6hrstr\u00f6m", "given": "Lars", "initials": "L", "orcid": "0000-0002-6420-2141", "researcher": {"href": "https://publications.scilifelab.se/researcher/cf57b19542e042a4ad699d26d35e242c.json"}}, {"family": "Mikkelsen", "given": "Kurt V", "initials": "KV", "orcid": "0000-0003-4090-7697", "researcher": {"href": "https://publications.scilifelab.se/researcher/c12c43add61548fa81bf5818f47b0be5.json"}}, {"family": "van der Zant", "given": "Herre S J", "initials": "HSJ", "orcid": "0000-0002-5385-0282", "researcher": {"href": "https://publications.scilifelab.se/researcher/4f1f6f25141c40928b1c670314bc7297.json"}}, {"family": "Lara-Avila", "given": "Samuel", "initials": "S", "orcid": "0000-0002-8331-718X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4d773e912a15436ca0e972e6c4f27f99.json"}}, {"family": "Moth-Poulsen", "given": "Kasper", "initials": "K", "orcid": "0000-0003-4018-4927", "researcher": {"href": "https://publications.scilifelab.se/researcher/5807cc241ba24cf4a7841086d72dc3b9.json"}}], "type": "journal-article", "published": "2023-00-00", "journal": {"title": "J. Mater. Chem. C", "issn": "2050-7526", "volume": "11", "issue": "44", "pages": "15412-15418", "issn-l": null}, "abstract": null, "doi": "10.1039/d3tc02652c", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-04T09:28:04.135Z", "modified": "2025-10-17T13:03:54.356Z"}, {"entity": "publication", "iuid": "85599ae121b24e74a307e7f2b151bbd2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/85599ae121b24e74a307e7f2b151bbd2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/85599ae121b24e74a307e7f2b151bbd2"}}, "title": "A novel biorefinery concept based on marginally used halophyte biomass", "authors": [{"family": "Mon\u00e7\u00e3o", "given": "Maxwel", "initials": "M"}, {"family": "Thoresen", "given": "Petter Paulsen", "initials": "PP"}, {"family": "Wretborn", "given": "Tobias", "initials": "T"}, {"family": "Lange", "given": "Heiko", "initials": "H"}, {"family": "Rova", "given": "Ulrika", "initials": "U"}, {"family": "Christakopoulos", "given": "Paul", "initials": "P", "orcid": "0000-0003-0079-5950", "researcher": {"href": "https://publications.scilifelab.se/researcher/189f9c7ab42e418997f6c9280752bd93.json"}}, {"family": "Matsakas", "given": "Leonidas", "initials": "L", "orcid": "0000-0002-3687-6173", "researcher": {"href": "https://publications.scilifelab.se/researcher/891e66e99119460098d5d2f2e9213216.json"}}], "type": "journal-article", "published": "2023-00-00", "journal": {"title": "Sustainable Energy Fuels", "issn": "2398-4902", "volume": "7", "issue": "16", "pages": "3902-3918", "issn-l": null}, "abstract": null, "doi": "10.1039/d3se00458a", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-12-01T21:40:11.102Z", "modified": "2025-10-17T13:03:54.369Z"}, {"entity": "publication", "iuid": "6c44ffcfbec34a02ac3f694981742e15", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6c44ffcfbec34a02ac3f694981742e15.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6c44ffcfbec34a02ac3f694981742e15"}}, "title": "An investigation of metabolome in blood in patients with chronic peripheral, posttraumatic/postsurgical neuropathic pain.", "authors": [{"family": "Ghafouri", "given": "Bijar", "initials": "B"}, {"family": "Thordeman", "given": "Katarina", "initials": "K"}, {"family": "Hadjikani", "given": "Romina", "initials": "R"}, {"family": "Bay Nord", "given": "Anders", "initials": "A"}, {"family": "Gerdle", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "B\u00e4ckryd", "given": "Emmanuel", "initials": "E"}], "type": "journal article", "published": "2022-12-15", "journal": {"title": "Sci Rep", "issn": "2045-2322", "volume": "12", "issue": "1", "pages": "21714", "issn-l": "2045-2322"}, "abstract": "Neuropathic pain (NP) is a chronic pain condition resulting from a lesion or disease in the somatosensory nervous system. The aim of this study was to investigate the metabolome in plasma from patients with chronic peripheral, posttraumatic/postsurgical NP compared to healthy controls. Further, we aimed to investigate the correlation between pain intensity and the metabolome in plasma. The metabolic profile in plasma samples from 16 patients with chronic NP and 12 healthy controls was analyzed using a nuclear magnetic resonance spectroscopy method. Information about pain intensity, pain duration, body mass index (BMI), age, sex, and blood pressure were obtained through a questionnaire and clinical examination. Multivariate data analysis was used to identify metabolites significant for group separation and their correlation with pain intensity and duration, BMI, and age. We found 50 out of 326 features in plasma significantly contributing to group discrimination between NP and controls. Several of the metabolites that significantly differed were involved in inflammatory processes, while others were important for central nervous system functioning and neural signaling. There was no correlation between pain intensity and levels of metabolite in NP. These findings indicate that there seems to be peripheral/systemic differences in the metabolic profile between patients with chronic NP and healthy individuals.", "doi": "10.1038/s41598-022-26405-6", "pmid": "36522472", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC9755304"}, {"db": "pii", "key": "10.1038/s41598-022-26405-6"}], "notes": [], "created": "2023-05-31T16:41:22.692Z", "modified": "2025-10-17T13:03:54.380Z"}, {"entity": "publication", "iuid": "5cd873b505c341249254a250b924e3aa", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5cd873b505c341249254a250b924e3aa.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5cd873b505c341249254a250b924e3aa"}}, "title": "Long-term ley and manure managements have consistent effects on microbial functional profiles and organic C groups across soils from a latitudinal gradient", "authors": [{"family": "Shi", "given": "Andong", "initials": "A"}, {"family": "Nunan", "given": "Naoise", "initials": "N"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Herrmann", "given": "Anke M", "initials": "AM"}, {"family": "Wetterlind", "given": "Johanna", "initials": "J"}], "type": "journal-article", "published": "2022-12-00", "journal": {"title": "Agron. Sustain. Dev.", "issn": "1774-0746", "volume": "42", "issue": "6", "issn-l": null}, "abstract": null, "doi": "10.1007/s13593-022-00837-w", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-11-28T13:05:28.742Z", "modified": "2025-10-17T13:03:54.393Z"}, {"entity": "publication", "iuid": "ca551da4056640a692d62f80c4120eed", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ca551da4056640a692d62f80c4120eed.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ca551da4056640a692d62f80c4120eed"}}, "title": "Organochemical Characterization of Peat Reveals Decomposition of Specific Hemicellulose Structures as the Main Cause of Organic Matter Loss in the Acrotelm.", "authors": [{"family": "Serk", "given": "Henrik", "initials": "H", "orcid": "0000-0003-4803-3664", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d4f6829d106420ebb289795fbeb71fb.json"}}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Kr\u00fcger", "given": "Jan Paul", "initials": "JP"}, {"family": "Leifeld", "given": "Jens", "initials": "J", "orcid": "0000-0002-7245-9852", "researcher": {"href": "https://publications.scilifelab.se/researcher/9eec2eca03d34177879e1832c58da8ac.json"}}, {"family": "Alewell", "given": "Christine", "initials": "C"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal article", "published": "2022-11-18", "journal": {"title": "Environ. Sci. Technol.", "issn": "1520-5851", "issn-l": "0013-936X"}, "abstract": "Peatlands store carbon in the form of dead organic residues. Climate change and human impact impose risks on the sustainability of the peatlands carbon balance due to increased peat decomposition. Here, we investigated molecular changes in the upper peat layers (0-40 cm), inferred from high-resolution vertical depth profiles, from a boreal peatland using two-dimensional 1H-13C nuclear magnetic resonance (NMR) spectroscopy, and comparison to \u03b413C, \u03b415N, and carbon and nitrogen content. Effects of hydrological conditions were investigated at respective sites: natural moist, drainage ditch, and natural dry. The molecular characterization revealed preferential degradation of specific side-chain linkages of xylan-type hemicelluloses within 0-14 cm at all sites, indicating organic matter losses up to 25%. In contrast, the xylan backbone, galactomannan-type hemicelluloses, and cellulose were more resistant to degradation and accumulated at the natural moist and drainage site. \u03b413C, \u03b415N, and carbon and nitrogen content did not correlate with specific hemicellulose structures but reflected changes in total carbohydrates. Our analysis provides novel insights into peat carbohydrate decomposition and indicates substantial organic matter losses in the acrotelm due to the degradation of specific hemicellulose structures. This suggests that variations in hemicellulose content and structure influence peat stability, which may have important implications with respect to climate change.", "doi": "10.1021/acs.est.2c03513", "pmid": "36399683", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-11-28T13:05:31.139Z", "modified": "2025-10-17T13:03:54.403Z"}, {"entity": "publication", "iuid": "3d3cc74fa6f447388bea298f16fed356", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3d3cc74fa6f447388bea298f16fed356.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3d3cc74fa6f447388bea298f16fed356"}}, "title": "Dietary restriction and medical therapy drive PPAR\u03b1-regulated improvements in early diabetic kidney disease in male rats.", "authors": [{"family": "Martin", "given": "William P", "initials": "WP"}, {"family": "Nair", "given": "Meera", "initials": "M"}, {"family": "Chuah", "given": "Yeong H D", "initials": "YHD"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Abrahamsson", "given": "Sanna", "initials": "S"}, {"family": "Hutter", "given": "Michaela", "initials": "M"}, {"family": "Abdelaal", "given": "Mahmoud", "initials": "M"}, {"family": "Elliott", "given": "Jessie A", "initials": "JA"}, {"family": "Fearon", "given": "Naomi", "initials": "N"}, {"family": "Eckhardt", "given": "Hans", "initials": "H"}, {"family": "Godson", "given": "Catherine", "initials": "C"}, {"family": "Brennan", "given": "Eoin P", "initials": "EP", "orcid": "0000-0003-4908-5474", "researcher": {"href": "https://publications.scilifelab.se/researcher/dad4628e0af94478989b5e549edbbc8a.json"}}, {"family": "F\u00e4ndriks", "given": "Lars", "initials": "L", "orcid": "0000-0003-0736-3034", "researcher": {"href": "https://publications.scilifelab.se/researcher/32daf05ef1f541cbbdf0b4de2fbd142e.json"}}, {"family": "le Roux", "given": "Carel W", "initials": "CW"}, {"family": "Docherty", "given": "Neil G", "initials": "NG"}], "type": "journal article", "published": "2022-11-11", "journal": {"title": "Clin Sci (Lond)", "issn": "1470-8736", "issn-l": null, "volume": "136", "issue": "21", "pages": "1485-1511"}, "abstract": "The attenuation of diabetic kidney disease (DKD) by metabolic surgery is enhanced by pharmacotherapy promoting renal fatty acid oxidation (FAO). Using the Zucker Diabetic Fatty and Zucker Diabetic Sprague Dawley rat models of DKD, we conducted studies to determine if these effects could be replicated with a non-invasive bariatric mimetic intervention. Metabolic control and renal injury were compared in rats undergoing a dietary restriction plus medical therapy protocol (DMT; fenofibrate, liraglutide, metformin, ramipril, and rosuvastatin) and ad libitum-fed controls. The global renal cortical transcriptome and urinary 1H-NMR metabolomic profiles were also compared. Kidney cell type-specific and medication-specific transcriptomic responses were explored through in silico deconvolution. Transcriptomic and metabolomic correlates of improvements in kidney structure were defined using a molecular morphometric approach. The DMT protocol led to \u223c20% weight loss, normalized metabolic parameters and was associated with reductions in indices of glomerular and proximal tubular injury. The transcriptomic response to DMT was dominated by changes in fenofibrate- and peroxisome proliferator-activated receptor-\u03b1 (PPAR\u03b1)-governed peroxisomal and mitochondrial FAO transcripts localizing to the proximal tubule. DMT induced urinary excretion of PPAR\u03b1-regulated metabolites involved in nicotinamide metabolism and reversed DKD-associated changes in the urinary excretion of tricarboxylic acid (TCA) cycle intermediates. FAO transcripts and urinary nicotinamide and TCA cycle metabolites were moderately to strongly correlated with improvements in glomerular and proximal tubular injury. Weight loss plus pharmacological PPAR\u03b1 agonism is a promising means of attenuating DKD.", "doi": "10.1042/CS20220205", "pmid": "36259366", "labels": {"Clinical Genomics Gothenburg": "Collaborative", "Clinical Genomics": "Collaborative", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "mid", "key": "EMS156770"}, {"db": "pmc", "key": "PMC7613831"}, {"db": "pii", "key": "231957"}], "notes": [], "created": "2022-12-02T12:21:26.152Z", "modified": "2025-10-17T13:03:54.427Z"}, {"entity": "publication", "iuid": "0fa6a6d0d98e4cdc824c41a447297873", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0fa6a6d0d98e4cdc824c41a447297873.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0fa6a6d0d98e4cdc824c41a447297873"}}, "title": "Insights into the evolution of enzymatic specificity and catalysis: From Asgard archaea to human adenylate kinases.", "authors": [{"family": "Verma", "given": "Apoorv", "initials": "A", "orcid": "0000-0002-8726-0870", "researcher": {"href": "https://publications.scilifelab.se/researcher/570887d2afe6478da2130ad606cf94e9.json"}}, {"family": "\u00c5berg-Zingmark", "given": "Emma", "initials": "E", "orcid": "0000-0002-5052-5214", "researcher": {"href": "https://publications.scilifelab.se/researcher/82284b92733343d7ba9c03be8bc85fca.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU", "orcid": "0000-0002-5636-2567", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8b77280f8a9463a9af768275bc80ae9.json"}}, {"family": "Rogne", "given": "Per", "initials": "P", "orcid": "0000-0002-3687-9200", "researcher": {"href": "https://publications.scilifelab.se/researcher/31042ecc88a94cd6b97cef0508da93fd.json"}}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Berntsson", "given": "Ronnie", "initials": "R", "orcid": "0000-0001-6848-322X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e78d8a69e46241bc8a79ede3df38ebdf.json"}}, {"family": "Sauer", "given": "Uwe H", "initials": "UH", "orcid": "0000-0002-3420-439X", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d011e944ae54d47aed374d548007812.json"}}, {"family": "Backman", "given": "Lars", "initials": "L", "orcid": "0000-0003-3044-1256", "researcher": {"href": "https://publications.scilifelab.se/researcher/99a60ee46b814b5a822c9c93e46ffe42.json"}}, {"family": "Nam", "given": "Kwangho", "initials": "K", "orcid": "0000-0003-0723-7839", "researcher": {"href": "https://publications.scilifelab.se/researcher/29b33d801f244b6aac48a9d626962770.json"}}, {"family": "Sauer-Eriksson", "given": "Elisabeth", "initials": "E", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2022-11-04", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "8", "issue": "44", "pages": "eabm4089", "issn-l": "2375-2548"}, "abstract": "Enzymatic catalysis is critically dependent on selectivity, active site architecture, and dynamics. To contribute insights into the interplay of these properties, we established an approach with NMR, crystallography, and MD simulations focused on the ubiquitous phosphotransferase adenylate kinase (AK) isolated from <i>Odinarchaeota<\/i> (OdinAK). <i>Odinarchaeota<\/i> belongs to the Asgard archaeal phylum that is believed to be the closest known ancestor to eukaryotes. We show that OdinAK is a hyperthermophilic trimer that, contrary to other AK family members, can use all NTPs for its phosphorylation reaction. Crystallographic structures of OdinAK-NTP complexes revealed a universal NTP-binding motif, while <sup>19<\/sup>F NMR experiments uncovered a conserved and rate-limiting dynamic signature. As a consequence of trimerization, the active site of OdinAK was found to be lacking a critical catalytic residue and is therefore considered to be \"atypical.\" On the basis of discovered relationships with human monomeric homologs, our findings are discussed in terms of evolution of enzymatic substrate specificity and cold adaptation.", "doi": "10.1126/sciadv.abm4089", "pmid": "36332013", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC9635829"}], "notes": [], "created": "2022-11-28T13:05:26.193Z", "modified": "2025-10-17T13:03:54.457Z"}, {"entity": "publication", "iuid": "d4899a8d2c4d4e99b253ece47374f02d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d4899a8d2c4d4e99b253ece47374f02d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d4899a8d2c4d4e99b253ece47374f02d"}}, "title": "Domain-specific insight into the recognition of BH3-death motifs by the pro-survival Bcl-2 protein.", "authors": [{"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Ali", "given": "Katan", "initials": "K"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}], "type": "journal article", "published": "2022-11-02", "journal": {"title": "Biophysical Journal", "issn": "1542-0086", "issn-l": "0006-3495"}, "abstract": "Programmed mammalian cell death (apoptosis) is an essential mechanism in life that tightly regulates embryogenesis and removal of dysfunctional cells. In its intrinsic (mitochondrial) pathway, opposing members of the Bcl-2 (B cell lymphoma 2) protein family meet at the mitochondrial outer membrane (MOM) to control its integrity. Any imbalance can cause disorders, with upregulation of the cell-guarding antiapoptotic Bcl-2 protein itself being common in many, often incurable, cancers. Normally, the Bcl-2 protein itself is embedded in the MOM where it sequesters cell-killing apoptotic proteins such as Bax (Bcl-2-associated X protein) that would otherwise perforate the MOM and subsequently cause cell death. However, the molecular basis of Bcl-2's ability to recognize those apoptotic proteins via their common BH3 death motifs remains elusive due to the lack of structural insight. By employing nuclear magnetic resonance on fully functional human Bcl-2 protein in membrane-mimicking micelles, we identified glycine residues across all functional domains of the Bcl-2 protein and could monitor their residue-specific individual response upon the presence of a Bax-derived 36aa long BH3 domain. The observed chemical shift perturbations allowed us to determine the response and individual affinity of each glycine residue and provide an overall picture of the individual roles by which Bcl-2's functional domains engage in recognizing and inhibiting apoptotic proteins via their prominent BH3 motifs. This way, we provide a unique residue- and domain-specific insight into the molecular functioning of Bcl-2 at the membrane level, an insight also opening up for interfering with this cell-protecting mechanism in cancer therapy.", "doi": "10.1016/j.bpj.2022.10.041", "pmid": "36325615", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0006-3495(22)00895-5"}], "notes": [], "created": "2022-11-29T08:47:21.212Z", "modified": "2025-10-17T13:03:54.484Z"}, {"entity": "publication", "iuid": "90e4caba01f14204b931f9b68c96a674", "links": {"self": {"href": "https://publications.scilifelab.se/publication/90e4caba01f14204b931f9b68c96a674.json"}, "display": {"href": "https://publications.scilifelab.se/publication/90e4caba01f14204b931f9b68c96a674"}}, "title": "Chloride binding in Portland composite cements containing metakaolin and silica fume", "authors": [{"family": "Babaahmadi", "given": "Arezou", "initials": "A"}, {"family": "Machner", "given": "Alisa", "initials": "A"}, {"family": "Kunther", "given": "Wolfgang", "initials": "W"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Hemstad", "given": "Petter", "initials": "P"}, {"family": "De Weerdt", "given": "Klaartje", "initials": "K"}], "type": "journal-article", "published": "2022-11-00", "journal": {"title": "Cement and Concrete Research", "issn": "0008-8846", "volume": "161", "pages": "106924", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cemconres.2022.106924", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:02:20.615Z", "modified": "2025-10-17T13:03:54.509Z"}, {"entity": "publication", "iuid": "4f282adaa5924848aec07db113793400", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4f282adaa5924848aec07db113793400.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4f282adaa5924848aec07db113793400"}}, "title": "Going Viral: An Investigation into the Chameleonic Behavior or Antiviral Compounds.", "authors": [{"family": "Wieske", "given": "Lianne H E", "initials": "LHE"}, {"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Poongavanam", "given": "Vasanthanathan", "initials": "V"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}, {"family": "Kihlberg", "given": "Jan", "initials": "J"}], "type": "journal article", "published": "2022-10-26", "journal": {"title": "Chemistry", "issn": "1521-3765", "issn-l": "0947-6539"}, "abstract": "The ability to adjust conformations in response to the polarity of the environment, i.e. molecular chameleonicity, is considered to be important for conferring both high aqueous solubility and high cell permeability to drugs in chemical space beyond Lipinski's rule of 5. We determined the conformational ensembles populated by the antiviral drugs asunaprevir, simeprevir, atazanavir and daclatasvir in polar (DMSO- d 6 ) and non-polar (chloroform) environments with NMR spectroscopy. Daclatasvir was fairly rigid, whereas the first three showed large flexibility in both environments, that translated into major differences in solvent accessible 3D polar surface area within each conformational ensemble. No significant differences in size and polar surface area were observed between the DMSO- d 6 and chloroform ensembles of these three drugs. We propose that such flexible compounds are characterized as \"partial molecular chameleons\" and hypothesize that their ability to adopt conformations with low polar surface area contributes to their membrane permeability and oral absorption.", "doi": "10.1002/chem.202202798", "pmid": "36286339", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-12-05T07:56:50.049Z", "modified": "2025-10-17T13:03:54.519Z"}, {"entity": "publication", "iuid": "0139017b35d44f5c8c727f5408a4b66e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0139017b35d44f5c8c727f5408a4b66e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0139017b35d44f5c8c727f5408a4b66e"}}, "title": "Cellulose interactions with CO2 in NaOH(aq): The (un)expected coagulation creates potential in cellulose technology.", "authors": [{"family": "Kozlowski", "given": "Aleksandra M", "initials": "AM"}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal article", "published": "2022-10-15", "journal": {"title": "Carbohydr Polym", "issn": "1879-1344", "volume": "294", "pages": "119771", "issn-l": "0144-8617"}, "abstract": "Upon the search for a suitable processing method for cellulose, the dissolution in NaOH(aq) presents a real green potential, including its ability to sorb environmental CO2(g) affecting dissolution. Here, CO2(g) was delivered in a controlled way to the cellulose/NaOH(aq) system during the in-situ analysis with FTIR, pH and temperature meters, resulting in efficient coagulation of cellulose. Surprisingly, the coagulation occurred with a minimal loss of alkalinity. This was considered an effect of a specific interaction between the dissolved polymer and gas, resulting in the introduction of carbonate species, highly influential in the coagulation process. The process repeated at 25 \u00b0C and 5 \u00b0C suggested a strong influence of temperature. The conversion routes of the CO2(g) coagulant were also related to the dissolved state of the polymer. The recovered cellulose appeared competitive with EtOH recovery in terms of structure. The presented finding put a perspective on the utilisation of both the coagulation process and final materials in cellulose technology.", "doi": "10.1016/j.carbpol.2022.119771", "pmid": "35868750", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0144-8617(22)00676-2"}], "notes": [], "created": "2023-05-31T16:12:24.039Z", "modified": "2025-10-17T13:03:54.537Z"}, {"entity": "publication", "iuid": "39007956a62c49d987756462c405c0f8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/39007956a62c49d987756462c405c0f8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/39007956a62c49d987756462c405c0f8"}}, "title": "Assignment of IVL-Methyl side chain of the ligand-free monomeric human MALT1 paracaspase-IgL3 domain in solution.", "authors": [{"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Levkovets", "given": "Maria", "initials": "M"}, {"family": "Lesovoy", "given": "Dmitry", "initials": "D"}, {"family": "Sun", "given": "Renhua", "initials": "R"}, {"family": "Wallerstein", "given": "Johan", "initials": "J"}, {"family": "Sandalova", "given": "Tatyana", "initials": "T"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}, {"family": "Achour", "given": "Adnane", "initials": "A"}, {"family": "Agback", "given": "Peter", "initials": "P"}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY"}], "type": "journal article", "published": "2022-10-00", "journal": {"title": "Biomol NMR Assign", "issn": "1874-270X", "volume": "16", "issue": "2", "pages": "363-371", "issn-l": null}, "abstract": "Mucosa-associated lymphoid tissue protein 1 (MALT1) plays a key role in adaptive immune responses by modulating specific intracellular signalling pathways that control the development and proliferation of both T and B cells. Dysfunction of these pathways is coupled to the progress of highly aggressive lymphoma as well as to potential development of an array of different immune disorders. In contrast to other signalling mediators, MALT1 is not only activated through the formation of the CBM complex together with the proteins CARMA1 and Bcl10, but also by acting as a protease that cleaves multiple substrates to promote lymphocyte proliferation and survival via the NF-\u03baB signalling pathway. Herein, we present the partial 1H, 13C Ile/Val/Leu-Methyl resonance assignment of the monomeric apo form of the paracaspase-IgL3 domain of human MALT1. Our results provide a solid ground for future elucidation of both the three-dimensional structure and the dynamics of MALT1, key for adequate development of inhibitors, and a thorough molecular understanding of its function(s).", "doi": "10.1007/s12104-022-10105-3", "pmid": "36094731", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC9510110"}, {"db": "pii", "key": "10.1007/s12104-022-10105-3"}], "notes": [], "created": "2022-12-05T08:01:47.524Z", "modified": "2025-10-17T13:03:54.551Z"}, {"entity": "publication", "iuid": "ad780c9eafad4b6f96d5ea664330a889", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ad780c9eafad4b6f96d5ea664330a889.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ad780c9eafad4b6f96d5ea664330a889"}}, "title": "Identification of Single and Combined Serum Metabolites Associated with Food Intake.", "authors": [{"family": "Karlsson", "given": "Therese", "initials": "T"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Pedersen", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}], "type": "journal article", "published": "2022-09-27", "journal": {"title": "Metabolites", "issn": "2218-1989", "volume": "12", "issue": "10", "issn-l": null}, "abstract": "Assessment of dietary intake is challenging. Traditional methods suffer from both random and systematic errors; thus objective measures are important complements in monitoring dietary exposure. The study presented here aims to identify serum metabolites associated with reported food intake and to explore whether combinations of metabolites may improve predictive models. Fasting blood samples and a 4-day weighed food diary were collected from healthy Swedish subjects (n = 119) self-defined as having habitual vegan, vegetarian, vegetarian + fish, or omnivore diets. Serum was analyzed for metabolites by 1H-nuclear magnetic resonance spectroscopy. Associations between single and combined metabolites and 39 foods and food groups were explored. Area under the curve (AUC) was calculated for prediction models. In total, 24 foods or food groups associated with serum metabolites using the criteria of rho &gt; 0.2, p &lt; 0.01 and AUC \u2265 0.7 were identified. For the consumption of soybeans, citrus fruits and marmalade, nuts and almonds, green tea, red meat, poultry, total fish and shellfish, dairy, fermented dairy, cheese, eggs, and beer the final models included two or more metabolites. Our results indicate that a combination of metabolites improve the possibilities to use metabolites to identify several foods included in the current diet. Combined metabolite models should be confirmed in dose-response intervention studies.", "doi": "10.3390/metabo12100908", "pmid": "36295810", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC9607433"}, {"db": "pii", "key": "metabo12100908"}], "notes": [], "created": "2022-12-05T08:03:50.239Z", "modified": "2025-10-17T13:03:54.567Z"}, {"entity": "publication", "iuid": "f2ca562774a244d1bcf7756020acc553", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f2ca562774a244d1bcf7756020acc553.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f2ca562774a244d1bcf7756020acc553"}}, "title": "Modification of xylan via an oxidation-reduction reaction.", "authors": [{"family": "Palasingh", "given": "Chonnipa", "initials": "C"}, {"family": "Nakayama", "given": "Koyuru", "initials": "K"}, {"family": "Abik", "given": "Felix", "initials": "F"}, {"family": "Mikkonen", "given": "Kirsi S", "initials": "KS"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Str\u00f6m", "given": "Anna", "initials": "A"}, {"family": "Nypel\u00f6", "given": "Tiina", "initials": "T"}], "type": "journal article", "published": "2022-09-15", "journal": {"title": "Carbohydr Polym", "issn": "1879-1344", "volume": "292", "pages": "119660", "issn-l": "0144-8617"}, "abstract": "Xylan is a biopolymer readily available from forest resources. Various modification methods, including oxidation with sodium periodate, have been shown to facilitate the engineering applications of xylan. However, modification procedures are often optimized for semicrystalline high molecular weight polysaccharide cellulose rather than for lower molecular weight and amorphous polysaccharide xylan. This paper elucidates the procedure for the periodate oxidation of xylan into dialdehyde xylan and its further reduction into a dialcohol form and is focused on the modification work up. The oxidation-reduction reaction decreased the molecular weight of xylan while increased the dispersity more than 50%. Unlike the unmodified xylan, all the modified grades could be solubilized in water, which we see essential for facilitating the future engineering applications of xylan. The selection of quenching and purification procedures and pH-adjustment of the reduction step had no significant effect on the degree of oxidation, molecular weight and only a minor effect on the hydrodynamic radius in water. Hence, it is possible to choose the simplest oxidation-reduction route without time consuming purification steps within the sequence.", "doi": "10.1016/j.carbpol.2022.119660", "pmid": "35725206", "labels": {"Swedish NMR Centre": null}, "xrefs": [{"db": "pii", "key": "S0144-8617(22)00565-3"}], "notes": [], "created": "2022-10-05T10:00:58.981Z", "modified": "2025-10-17T13:03:54.594Z"}, {"entity": "publication", "iuid": "d445bf7fe12a4e7ab40a5fe6fc85e0df", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d445bf7fe12a4e7ab40a5fe6fc85e0df.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d445bf7fe12a4e7ab40a5fe6fc85e0df"}}, "title": "Valorization of hydrolysis lignin from a spruce-based biorefinery by applying \u03b3-valerolactone treatment.", "authors": [{"family": "Momayez", "given": "Forough", "initials": "F"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Stagge", "given": "Stefan", "initials": "S"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C"}], "type": "journal article", "published": "2022-09-00", "journal": {"title": "Bioresour. Technol.", "issn": "1873-2976", "volume": "359", "pages": "127466", "issn-l": "0960-8524"}, "abstract": "Hydrolysis lignin, i.e., the hydrolysis residue of cellulosic ethanol plants, was extracted with the green solvent \u03b3-valerolactone (GVL). Treatments at 170-210 \u00b0C were performed with either non-acidified GVL/water mixtures (NA-GVL) or with mixtures containing sulfuric acid (SA-GVL). SA-GVL treatment at 210 \u00b0C resulted in the highest lignin solubilization (64% (w/w) of initial content), and 76% of the solubilized mass was regenerated by water-induced precipitation. Regenerated lignins were characterized through compositional analysis with sulfuric acid, as well as using pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), high-performance size-exclusion chromatography (HPSEC), solid-state cross-polarization/magic angle spinning 13C nuclear magnetic resonance (CP/MAS 13C NMR) spectroscopy, 1H-13C heteronuclear single-quantum coherence NMR (HSQC NMR), and Fourier-transform infrared (FTIR) spectroscopy. The characterization revealed that the main difference between regenerated lignins was their molecular weight. Molecular weight averages increased with treatment temperature, and they were higher and had broader distribution for SA-GVL lignins than for NA-GVL lignins.", "doi": "10.1016/j.biortech.2022.127466", "pmid": "35710049", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0960-8524(22)00795-7"}], "notes": [], "created": "2022-08-31T14:02:22.830Z", "modified": "2025-10-17T13:03:54.609Z"}, {"entity": "publication", "iuid": "60bb76c312b4403b9f40e6ba4e045e91", "links": {"self": {"href": "https://publications.scilifelab.se/publication/60bb76c312b4403b9f40e6ba4e045e91.json"}, "display": {"href": "https://publications.scilifelab.se/publication/60bb76c312b4403b9f40e6ba4e045e91"}}, "title": "Impact of temperature and residence time on the hydrothermal carbonization of organosolv lignin", "authors": [{"family": "Latham", "given": "Kenneth G", "initials": "KG"}, {"family": "Matsakas", "given": "Leonidas", "initials": "L"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Kozyatnyk", "given": "Ivan", "initials": "I"}, {"family": "Rova", "given": "Ulrika", "initials": "U"}, {"family": "Christakopoulos", "given": "Paul", "initials": "P"}, {"family": "Jansson", "given": "Stina", "initials": "S"}], "type": "journal-article", "published": "2022-09-00", "journal": {"title": "Journal of Analytical and Applied Pyrolysis", "issn": "0165-2370", "volume": "166", "pages": "105623", "issn-l": null}, "abstract": null, "doi": "10.1016/j.jaap.2022.105623", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:02:18.444Z", "modified": "2025-10-17T13:03:54.625Z"}, {"entity": "publication", "iuid": "eb0538e48ac843749056605e414b9248", "links": {"self": {"href": "https://publications.scilifelab.se/publication/eb0538e48ac843749056605e414b9248.json"}, "display": {"href": "https://publications.scilifelab.se/publication/eb0538e48ac843749056605e414b9248"}}, "title": "Electroactive Covalent Organic Framework Enabling Photostimulus-Responsive Devices.", "authors": [{"family": "Yang", "given": "Yizhou", "initials": "Y"}, {"family": "Sandra", "given": "Amritha P", "initials": "AP", "orcid": "0000-0001-6760-6363", "researcher": {"href": "https://publications.scilifelab.se/researcher/b0cc35dd87434d9ea8f7e00bfd58cd9c.json"}}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Sch\u00e4fer", "given": "Clara", "initials": "C"}, {"family": "Andersson", "given": "Martin", "initials": "M"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "B\u00f6rjesson", "given": "Karl", "initials": "K", "orcid": "0000-0001-8533-201X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc22ad4eb905493e9ae51616b197edd4.json"}}], "type": "journal article", "published": "2022-08-25", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "issn-l": "0002-7863"}, "abstract": "Two-dimensional covalent organic frameworks (2D COFs) feature graphene-type 2D layered sheets but with a tunable structure, electroactivity, and high porosity. If these traits are well-combined, then 2D COFs can be applied in electronics to realize functions with a high degree of complexity. Here, a highly crystalline electroactive COF, BDFamide-Tp, was designed and synthesized. It shows regularly distributed pores with a width of 1.35 nm. Smooth and successive films of such a COF were fabricated and found to be able to increase the conductivity of an organic semiconductor by 103 by interfacial doping. Upon encapsulation of a photoswitchable molecule (spiropyran) into the voids of the COF layer, the resulted devices respond differently to light of different wavelengths. Specifically, the current output ratio after UV vs Vis illumination reaches 100 times, thus effectively creating on and off states. The respective positive and negative feedbacks are memorized by the device and can be reprogrammed by UV/Vis illumination. The reversible photostimulus responsivity and reliable memory of the device are derived from the combination of electroactivity and porosity of the 2D COF. This work shows the capability of 2D COFs in higher-level electronic functions and extends their possible applications in information storage.", "doi": "10.1021/jacs.2c06333", "pmid": "36007228", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:03:22.675Z", "modified": "2025-10-17T13:03:54.655Z"}, {"entity": "publication", "iuid": "eb1172707706496daf7a831c88a4c014", "links": {"self": {"href": "https://publications.scilifelab.se/publication/eb1172707706496daf7a831c88a4c014.json"}, "display": {"href": "https://publications.scilifelab.se/publication/eb1172707706496daf7a831c88a4c014"}}, "title": "Solvent-free synthesis of protic ionic liquids. Synthesis, characterization and computational studies of triazolium based ionic liquids", "authors": [{"family": "Morais", "given": "Eduardo Maurina", "initials": "EM"}, {"family": "Abdurrokhman", "given": "Iqbaal", "initials": "I", "orcid": "0000-0001-9285-9311", "researcher": {"href": "https://publications.scilifelab.se/researcher/1482d4c05fe1463c8942606610eb415c.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal-article", "published": "2022-08-00", "journal": {"title": "Journal of Molecular Liquids", "issn": "0167-7322", "volume": "360", "pages": "119358", "issn-l": null}, "abstract": null, "doi": "10.1016/j.molliq.2022.119358", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:11:43.825Z", "modified": "2025-10-17T13:03:54.665Z"}, {"entity": "publication", "iuid": "78d9c8ed513643f486868e81cec1613c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/78d9c8ed513643f486868e81cec1613c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/78d9c8ed513643f486868e81cec1613c"}}, "title": "Reactive melt crosslinking of cellulose nanocrystals/poly(\u03b5-caprolactone) for heat-shrinkable network", "authors": [{"family": "Avella", "given": "Angelica", "initials": "A"}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Mincheva", "given": "Rosica", "initials": "R"}, {"family": "Nakayama", "given": "Koyuru", "initials": "K"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Raquez", "given": "Jean Marie", "initials": "JM"}, {"family": "Lo Re", "given": "Giada", "initials": "G"}], "type": "journal-article", "published": "2022-08-00", "journal": {"title": "Composites Part A: Applied Science and Manufacturing", "issn": "1359-835X", "pages": "107166", "issn-l": null}, "abstract": null, "doi": "10.1016/j.compositesa.2022.107166", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:03:24.898Z", "modified": "2025-10-17T13:03:54.681Z"}, {"entity": "publication", "iuid": "8f1f5f83cc66414e91e2a2c85d583587", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8f1f5f83cc66414e91e2a2c85d583587.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8f1f5f83cc66414e91e2a2c85d583587"}}, "title": "Probing the folding pathways of four-stranded intercalated cytosine-rich motifs at single base-pair resolution.", "authors": [{"family": "Jamroskovic", "given": "Jan", "initials": "J"}, {"family": "Deiana", "given": "Marco", "initials": "M"}, {"family": "Sabouri", "given": "Nasim", "initials": "N"}], "type": "journal article", "published": "2022-08-00", "journal": {"title": "Biochimie", "issn": "1638-6183", "volume": "199", "pages": "81-91", "issn-l": "0300-9084"}, "abstract": "Cytosine-rich DNA can fold into four-stranded intercalated structures called i-motifs (iMs) under acidic conditions through the formation of hemi-protonated C:C+ base pairs. However, the folding and stability of iMs rely on many other factors that are not yet fully understood. Here, we combined biochemical and biophysical approaches to determine the factors influencing iM stability under a wide range of experimental conditions. By using high-resolution primer extension assays, circular dichroism, and absorption spectroscopies, we demonstrate that the stabilities of three different biologically relevant iMs are not dependent on molecular crowding agents. Instead, some of the crowding agents affected overall DNA synthesis. We also tested a range of small molecules to determine their effect on iM stabilization at physiological temperature and demonstrated that the G-quadruplex-specific molecule CX-5461 is also a promising candidate for selective iM stabilization. This work provides important insights into the requirements needed for different assays to accurately study iM stabilization, which will serve as important tools for understanding the contribution of iMs in cell regulation and their potential as therapeutic targets.", "doi": "10.1016/j.biochi.2022.04.007", "pmid": "35452743", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0300-9084(22)00102-X"}], "notes": [], "created": "2022-08-31T14:03:19.955Z", "modified": "2025-10-17T13:03:54.697Z"}, {"entity": "publication", "iuid": "f2da0522ec3e4d0ab957473da6e516b3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f2da0522ec3e4d0ab957473da6e516b3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f2da0522ec3e4d0ab957473da6e516b3"}}, "title": "Esterified Lignin from Construction and Demolition Waste (CDW) as a Versatile Additive for Polylactic-Acid (PLA) Composites-The Effect of Artificial Weathering on its Performance.", "authors": [{"family": "Anugwom", "given": "Ikenna", "initials": "I", "orcid": "0000-0001-6637-3983", "researcher": {"href": "https://publications.scilifelab.se/researcher/de7f6b86db4349c0ab43096ff2e688d3.json"}}, {"family": "Lahtela", "given": "Ville", "initials": "V"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Kiljunen", "given": "Samantha", "initials": "S"}, {"family": "K\u00e4rki", "given": "Timo", "initials": "T"}, {"family": "Kallioinen-M\u00e4ntt\u00e4ri", "given": "Mari", "initials": "M"}], "type": "journal article", "published": "2022-08-00", "journal": {"title": "Glob Chall", "issn": "2056-6646", "volume": "6", "issue": "8", "pages": "2100137", "issn-l": null}, "abstract": "Demand for sustainable packaging and building materials has increased the need for biobased additives. Biocomposites can often be exposed to different weather conditions and UV irradiation. Thus, additives to prevent the negative impact of weathering are generally added to composites. This study aims to evaluate using esterified lignin as an additive against weathering effects in polylactic-acid (PLA) composites. Lignin is extracted from construction and demolition waste (CDW) wood using a deep eutectic solvent then esterified and tested as an additive in the fabrication of bio-based composites. For comparison, lignin from birch is used as a raw material for an additive. Esterification is confirmed by solid-state NMR analysis. Samples are exposed to artificial weathering for 700 hours and their impact strength and color change properties are measured. The results indicate that esterified lignin from CDW (CDW e-lignin) as an additive protects the biocomposite from the weathering impact. The sample containing the CDW e-lignin as an additive suffers only a 4.3% of reduction of impact strength, while the samples that contain commercial additives lose clearly more of their impact strength (from 23.1% to 61.1%). Based on the results CDW e-lignin is a good additive to prevent weathering. As a conclusion, the esterified lignin from CDW, is a versatile additive for composite production.", "doi": "10.1002/gch2.202100137", "pmid": "35958830", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "GCH2202100137"}, {"db": "pmc", "key": "PMC9360346"}], "notes": [], "created": "2022-08-31T14:02:25.127Z", "modified": "2025-10-17T13:03:54.722Z"}, {"entity": "publication", "iuid": "612cbefb3c7f4096999f2acf54f3829f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/612cbefb3c7f4096999f2acf54f3829f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/612cbefb3c7f4096999f2acf54f3829f"}}, "title": "A Drosophila melanogaster model for TMEM43-related arrhythmogenic right ventricular cardiomyopathy type 5.", "authors": [{"family": "Klinke", "given": "Nora", "initials": "N", "orcid": "0000-0002-0548-5567", "researcher": {"href": "https://publications.scilifelab.se/researcher/0e6f178ba62243a083851da9e48da7ed.json"}}, {"family": "Meyer", "given": "Heiko", "initials": "H", "orcid": "0000-0002-3304-4523", "researcher": {"href": "https://publications.scilifelab.se/researcher/d2bdb89850b94461b42f7335e4da76cc.json"}}, {"family": "Ratnavadivel", "given": "Sandra", "initials": "S", "orcid": "0000-0003-4856-5767", "researcher": {"href": "https://publications.scilifelab.se/researcher/4e9aadd0a1184141a8bf41b1b3bde8d0.json"}}, {"family": "Reinhardt", "given": "Marcel", "initials": "M", "orcid": "0000-0001-5158-7890", "researcher": {"href": "https://publications.scilifelab.se/researcher/2a0219e5b6ce433685422b4d3f772fae.json"}}, {"family": "Heinisch", "given": "J\u00fcrgen J", "initials": "JJ", "orcid": "0000-0003-4197-4285", "researcher": {"href": "https://publications.scilifelab.se/researcher/bdf4b81391814e78aec08360d9d3e85d.json"}}, {"family": "Malmendal", "given": "Anders", "initials": "A", "orcid": "0000-0002-8413-9717", "researcher": {"href": "https://publications.scilifelab.se/researcher/624721e006904101aaf47cbf2f468337.json"}}, {"family": "Milting", "given": "Hendrik", "initials": "H", "orcid": "0000-0001-9722-0007", "researcher": {"href": "https://publications.scilifelab.se/researcher/c494aa228eb94c9ab686877c360f6a22.json"}}, {"family": "Paululat", "given": "Achim", "initials": "A", "orcid": "0000-0002-8845-6859", "researcher": {"href": "https://publications.scilifelab.se/researcher/e70862b861044fba9c56e4ee580a273b.json"}}], "type": "journal article", "published": "2022-07-22", "journal": {"title": "Cell. Mol. Life Sci.", "issn": "1420-9071", "volume": "79", "issue": "8", "pages": "444", "issn-l": "1420-682X"}, "abstract": "Arrhythmogenic right ventricular cardiomyopathy (ARVC) is a severe cardiac disease that leads to heart failure or sudden cardiac death (SCD). For the pathogenesis of ARVC, various mutations in at least eight different genes have been identified. A rare form of ARVC is associated with the mutation TMEM43 p.S358L, which is a fully penetrant variant in male carriers. TMEM43 p.S358 is homologous to CG8111 p.S333 in Drosophila melanogaster. We established CRISPR/Cas9-mediated CG8111 knock-out mutants in Drosophila, as well as transgenic fly lines carrying an overexpression construct of the CG8111 p.S333L substitution. Knock-out flies developed normally, whereas the overexpression of CG8111 p.S333L caused growth defects, loss of body weight, cardiac arrhythmias, and premature death. An evaluation of a series of model mutants that replaced S333 by selected amino acids proved that the conserved serine is critical for the physiological function of CG8111. Metabolomic and proteomic analyses revealed that the S333 in CG8111 is essential to proper energy homeostasis and lipid metabolism in the fly. Of note, metabolic impairments were also found in the murine Tmem43 disease model, and fibrofatty replacement is a hallmark of human ARVC5. These findings contribute to a more comprehensive understanding of the molecular functions of CG8111 in Drosophila, and can represent a valuable basis to assess the aetiology of the human TMEM43 p.S358L variant in more detail.", "doi": "10.1007/s00018-022-04458-0", "pmid": "35869176", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC9307560"}, {"db": "pii", "key": "10.1007/s00018-022-04458-0"}], "notes": [], "created": "2023-05-31T16:12:46.113Z", "modified": "2025-10-17T13:03:54.733Z"}, {"entity": "publication", "iuid": "fbe1fdf2e9f9477ab7f12517c3f08186", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fbe1fdf2e9f9477ab7f12517c3f08186.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fbe1fdf2e9f9477ab7f12517c3f08186"}}, "title": "Quantifying the ion coordination strength in polymer electrolytes.", "authors": [{"family": "Andersson", "given": "Rassmus", "initials": "R", "orcid": "0000-0002-0879-7603", "researcher": {"href": "https://publications.scilifelab.se/researcher/a8eb29ab9bca45559995d345b74ab7f4.json"}}, {"family": "Hern\u00e1ndez", "given": "Guiomar", "initials": "G", "orcid": "0000-0002-2004-5869", "researcher": {"href": "https://publications.scilifelab.se/researcher/dca505804fea40d18a0392438bc41c3e.json"}}, {"family": "Mindemark", "given": "Jonas", "initials": "J", "orcid": "0000-0002-9862-7375", "researcher": {"href": "https://publications.scilifelab.se/researcher/d820b1780e5c4e4f8f81b6850754be10.json"}}], "type": "journal article", "published": "2022-07-06", "journal": {"title": "Phys Chem Chem Phys", "issn": "1463-9084", "volume": "24", "issue": "26", "pages": "16343-16352", "issn-l": "1463-9076"}, "abstract": "In the progress of implementing solid polymer electrolytes (SPEs) into batteries, fundamental understanding of the processes occurring within and in the vicinity of the SPE are required. An important but so far relatively unexplored parameter influencing the ion transport properties is the ion coordination strength. Our understanding of the coordination chemistry and its role for the ion transport is partly hampered by the scarcity of suitable methods to measure this phenomenon. Herein, two qualitative methods and one quantitative method to assess the ion coordination strength are presented, contrasted and discussed for TFSI-based salts of Li+, Na+ and Mg2+ in polyethylene oxide (PEO), poly(\u03b5-caprolactone) (PCL) and poly(trimethylene carbonate) (PTMC). For the qualitative methods, the coordination strength is probed by studying the equilibrium between cation coordination to polymer ligands or solvent molecules, whereas the quantitative method studies the ion dissociation equilibrium of salts in solvent-free polymers. All methods are in agreement that regardless of cation, the strongest coordination strength is observed for PEO, while PTMC exhibits the weakest coordination strength. Considering the cations, the weakest coordination is observed for Mg2+ in all polymers, indicative of the strong ion-ion interactions in Mg(TFSI)2, whilst the coordination strength for Li+ and Na+ seems to be more influenced by the interplay between the cation charge/radius and the polymer structure. The trends observed are in excellent agreement with previously observed transference numbers, confirming the importance and its connection to the ion transport in SPEs.", "doi": "10.1039/d2cp01904c", "pmid": "35762165", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:03:33.969Z", "modified": "2025-10-17T13:03:54.763Z"}, {"entity": "publication", "iuid": "106f5b4231c545e3a3a2a532650f002a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/106f5b4231c545e3a3a2a532650f002a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/106f5b4231c545e3a3a2a532650f002a"}}, "title": "Do cold weather temperatures affect the efficacy of skin decontamination?", "authors": [{"family": "Thors", "given": "Lina", "initials": "L", "orcid": "0000-0002-4948-6676", "researcher": {"href": "https://publications.scilifelab.se/researcher/06ff9aa3a4434be89a0b4d26e1825dde.json"}}, {"family": "W\u00e4sterby", "given": "P\u00e4r", "initials": "P"}, {"family": "Wigenstam", "given": "Elisabeth", "initials": "E"}, {"family": "Larsson", "given": "Andreas", "initials": "A"}, {"family": "\u00d6berg", "given": "Linda", "initials": "L"}, {"family": "Bucht", "given": "Anders", "initials": "A"}], "type": "journal article", "published": "2022-06-00", "journal": {"title": "J Appl Toxicol", "issn": "1099-1263", "volume": "42", "issue": "6", "pages": "961-969", "issn-l": null}, "abstract": "Skin decontamination in cold weather temperatures might be challenging due to the aggravating circumstances. However, no information is available on the efficacy of commonly used procedures in winter conditions. Therefore, the efficacy of the reactive skin decontamination lotion (RSDL) and soapy water decontamination following skin exposure to the nerve agent VX was evaluated at three ambient air temperatures (-5\u00b0C, -15\u00b0C and room temperature). Experiments were performed in vitro using human dermatomed skin. The ability of RSDL to degrade VX at the three different air temperatures was separately evaluated. The ambient air temperature in experiments without decontamination did not influence the penetration rate of VX through skin. RSDL decontamination was highly efficient in removing VX from skin when performed in all three ambient temperatures, despite the slower agent degradation rate of VX at the lower temperatures. Decontamination with soapy water at RT resulted in an increased skin penetration of VX compared with the control without decontamination; however, in colder temperatures the VX skin penetration was similar to the corresponding control without decontamination. At RT, dry removal prior to washing with soapy water did not improve decontamination of VX compared with washing solely with soapy water. This study demonstrated high efficacy of RSDL decontamination following skin exposure to VX also at cold temperatures. The previously reported 'wash-in' effect of soapy water on VX skin penetration was reduced at cold temperatures. Altogether, this study found a scientific basis to establish guidelines for skin decontamination of chemical casualties at cold weather temperatures.", "doi": "10.1002/jat.4265", "pmid": "34850419", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-03-22T13:22:59.251Z", "modified": "2025-10-17T13:03:54.780Z"}, {"entity": "publication", "iuid": "208b24d5d40c4f24a6175323be91dc9f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/208b24d5d40c4f24a6175323be91dc9f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/208b24d5d40c4f24a6175323be91dc9f"}}, "title": "\"ON THE IMPORTANCE OF VARIATION OF ALKALISATION CONDITIONS ON CELLULOSE ETHER SYNTHESIS\"", "authors": [{"family": "REYES FORSBERG", "given": "DIANA CAROLINA", "initials": "DC"}, {"family": "SUNDMAN", "given": "OLA", "initials": "O", "orcid": "0000-0002-1705-5249", "researcher": {"href": "https://publications.scilifelab.se/researcher/c15a15210b8a41e0826343602778bc6d.json"}}], "type": "journal-article", "published": "2022-05-05", "journal": {"title": "Cellulose Chem. Technol.", "issn": "0576-9787", "issn-l": null, "volume": "56", "issue": "3-4", "pages": "227-238"}, "abstract": null, "doi": "10.35812/cellulosechemtechnol.2022.56.21", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-01-17T14:31:30.043Z", "modified": "2025-10-17T13:03:54.803Z"}, {"entity": "publication", "iuid": "e353d4bc460a4e9e903f4204339a7ce9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e353d4bc460a4e9e903f4204339a7ce9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e353d4bc460a4e9e903f4204339a7ce9"}}, "title": "Soil phosphorus forms show only minor changes across a 5000-year-old boreal wildfire chronosequence", "authors": [{"family": "Vincent", "given": "Andrea G", "initials": "AG", "orcid": "0000-0002-4301-0351", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab54dbdf2331433badafc93bd550a0d8.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Giesler", "given": "Reiner", "initials": "R"}, {"family": "Wardle", "given": "David A", "initials": "DA"}], "type": "journal-article", "published": "2022-05-00", "journal": {"title": "Biogeochemistry", "issn": "0168-2563", "volume": "159", "issue": "1", "pages": "15-32", "issn-l": null}, "abstract": null, "doi": "10.1007/s10533-022-00910-2", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-03-22T13:21:55.248Z", "modified": "2025-10-17T13:03:54.812Z"}, {"entity": "publication", "iuid": "3607abce5d57420abd7f4b3689913959", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3607abce5d57420abd7f4b3689913959.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3607abce5d57420abd7f4b3689913959"}}, "title": "Influence of cysteine, serine, sulfate, and sulfide on anaerobic conversion of unsaturated long-chain fatty acid, oleate, to methane.", "authors": [{"family": "Shakeri Yekta", "given": "Sepehr", "initials": "S"}, {"family": "Elreedy", "given": "Ahmed", "initials": "A"}, {"family": "Liu", "given": "Tong", "initials": "T"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Isaksson", "given": "Simon", "initials": "S"}, {"family": "Fujii", "given": "Manabu", "initials": "M"}, {"family": "Schn\u00fcrer", "given": "Anna", "initials": "A"}], "type": "journal article", "published": "2022-04-15", "journal": {"title": "Sci. Total Environ.", "issn": "1879-1026", "issn-l": "0048-9697", "volume": "817", "issue": null, "pages": "152967"}, "abstract": "This study aims to elucidate the role of sulfide and its precursors in anaerobic digestion (i.e., cysteine, representing sulfur-containing amino acids, and sulfate) on microbial oleate conversion to methane. Serine, with a similar structure to cysteine but with a hydroxyl group instead of a thiol, was included as a control to assess potential effects on methane formation that were not related to sulfur functionalities. The results showed that copresence of sulfide and oleate in anaerobic batch assays accelerated the methane formation compared to assays with only oleate and mitigated negative effect on methane formation caused by increased sulfide level. Nuclear magnetic resonance spectroscopy of sulfide-exposed oleate suggested that sulfide reaction with oleate double bonds likely contributed to negation of the negative effect on the methanogenic activity. Methane formation from oleate was also accelerated in the presence of cysteine or serine, while sulfate decreased the cumulative methane formation from oleate. Neither cysteine nor serine was converted to methane, and their accelerating effects was associated to different mechanisms due to establishment of microbial communities with different structures, as evidenced by high-throughput sequencing of 16S rRNA gene. These outcomes contribute with new knowledge to develop strategies for optimum use of sulfur- and lipid-rich wastes in anaerobic digestion processes.", "doi": "10.1016/j.scitotenv.2022.152967", "pmid": "35016947", "labels": {"NGI Uppsala (SNP&SEQ Technology Platform)": "Service", "NGI Short read": "Service", "National Genomics Infrastructure": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0048-9697(22)00056-0"}], "notes": [], "created": "2022-01-13T16:12:31.063Z", "modified": "2025-10-17T13:03:54.839Z"}, {"entity": "publication", "iuid": "5805fec44aaa4e439c784aeec7035076", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5805fec44aaa4e439c784aeec7035076.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5805fec44aaa4e439c784aeec7035076"}}, "title": "Two structural types of dithiocarbamato-chlorido complexes of mercury(II): Preparation, supramolecular self-assembly, solid-state 13C and 15N NMR characterisation and thermal behaviour of pseudo-polymeric compounds of [Hg2(S2CNBu2)2Cl2] and [Hg4(S2CNiBu2)6][Hg2Cl6]", "authors": [{"family": "Loseva", "given": "Olga V", "initials": "OV"}, {"family": "Rodina", "given": "Tatyana A", "initials": "TA"}, {"family": "Shah", "given": "Faiz Ullah", "initials": "FU"}, {"family": "Smolentsev", "given": "Anton I", "initials": "AI"}, {"family": "Antzutkin", "given": "Oleg N", "initials": "ON"}, {"family": "Ivanov", "given": "Alexander V", "initials": "AV"}], "type": "journal-article", "published": "2022-04-00", "journal": {"title": "Inorganica Chimica Acta", "issn": "0020-1693", "volume": "533", "pages": "120786", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ica.2021.120786", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-03-22T13:24:40.968Z", "modified": "2025-10-17T13:03:54.851Z"}, {"entity": "publication", "iuid": "978d1a791bbf4e4f930fe29bc640f771", "links": {"self": {"href": "https://publications.scilifelab.se/publication/978d1a791bbf4e4f930fe29bc640f771.json"}, "display": {"href": "https://publications.scilifelab.se/publication/978d1a791bbf4e4f930fe29bc640f771"}}, "title": "Metabolism is a major driver of hydrogen isotope fractionation recorded in tree-ring glucose of Pinus nigra.", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Grabner", "given": "Michael", "initials": "M", "orcid": "0000-0002-5220-721X", "researcher": {"href": "https://publications.scilifelab.se/researcher/aecae7b055ea4dd3ac9d57d0807a90dd.json"}}, {"family": "Augusti", "given": "Angela", "initials": "A", "orcid": "0000-0002-9591-693X", "researcher": {"href": "https://publications.scilifelab.se/researcher/02e12e062b23482993b5840a1ffe5ad2.json"}}, {"family": "Serk", "given": "Henrik", "initials": "H", "orcid": "0000-0003-4803-3664", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d4f6829d106420ebb289795fbeb71fb.json"}}, {"family": "Ehlers", "given": "Ina", "initials": "I"}, {"family": "Yu", "given": "Jun", "initials": "J", "orcid": "0000-0001-5673-620X", "researcher": {"href": "https://publications.scilifelab.se/researcher/446f4e9357e843079dbcaec455f69fde.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}], "type": "journal article", "published": "2022-04-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "234", "issue": "2", "pages": "449-461", "issn-l": "0028-646X"}, "abstract": "Stable isotope abundances convey valuable information about plant physiological processes and underlying environmental controls. Central gaps in our mechanistic understanding of hydrogen isotope abundances impede their widespread application within the plant and biogeosciences. To address these gaps, we analysed intramolecular deuterium abundances in glucose of Pinus nigra extracted from an annually resolved tree-ring series (1961-1995). We found fractionation signals (i.e. temporal variability in deuterium abundance) at glucose H1 and H2 introduced by closely related metabolic processes. Regression analysis indicates that these signals (and thus metabolism) respond to drought and atmospheric CO2 concentration beyond a response change point. They explain \u2248 60% of the whole-molecule deuterium variability. Altered metabolism is associated with below-average yet not exceptionally low growth. We propose the signals are introduced at the leaf level by changes in sucrose-to-starch carbon partitioning and anaplerotic carbon flux into the Calvin-Benson cycle. In conclusion, metabolism can be the main driver of hydrogen isotope variation in plant glucose.", "doi": "10.1111/nph.18014", "pmid": "35114006", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-03-22T13:21:50.347Z", "modified": "2025-10-17T13:03:54.861Z"}, {"entity": "publication", "iuid": "ce7e13f6941043b1b468b12bb1cbc675", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce7e13f6941043b1b468b12bb1cbc675.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce7e13f6941043b1b468b12bb1cbc675"}}, "title": "1H, 13C and 15N resonance assignment of backbone and IVL-methyl side chain of the S135A mutant NS3pro/NS2B protein of Dengue II virus reveals unique secondary structure features in solution.", "authors": [{"family": "Agback", "given": "Peter", "initials": "P", "orcid": "0000-0003-2226-0746", "researcher": {"href": "https://publications.scilifelab.se/researcher/84e8e871e8224c9898ad1cfa71481399.json"}}, {"family": "Lesovoy", "given": "Dmitry M", "initials": "DM"}, {"family": "Han", "given": "Xiao", "initials": "X"}, {"family": "Sun", "given": "Renhua", "initials": "R"}, {"family": "Sandalova", "given": "Tatyana", "initials": "T"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}, {"family": "Achour", "given": "Adnane", "initials": "A"}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY"}], "type": "journal article", "published": "2022-04-00", "journal": {"title": "Biomol NMR Assign", "issn": "1874-270X", "volume": "16", "issue": "1", "pages": "135-145", "issn-l": null}, "abstract": "The serotype II Dengue (DENV 2) virus is the most prevalent of all four known serotypes. Herein, we present nearly complete 1H, 15N, and 13C backbone and 1H, 13C isoleucine, valine, and leucine methyl resonance assignment of the apo S135A catalytically inactive variant of the DENV 2 protease enzyme folded as a tandem formed between the serine protease domain NS3pro and the cofactor NS2B, as well as the secondary structure prediction of this complex based on the assigned chemical shifts using the TALOS-N software. Our results provide a solid ground for future elucidation of the structure and dynamic of the apo NS3pro/NS2B complex, key for adequate development of inhibitors, and a thorough molecular understanding of their function(s).", "doi": "10.1007/s12104-022-10071-w", "pmid": "35149939", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC9068680"}, {"db": "pii", "key": "10.1007/s12104-022-10071-w"}], "notes": [], "created": "2022-04-25T12:31:04.004Z", "modified": "2025-10-17T13:03:54.872Z"}, {"entity": "publication", "iuid": "563a9498d9584613a55d3236922852fc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/563a9498d9584613a55d3236922852fc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/563a9498d9584613a55d3236922852fc"}}, "title": "Structural Analysis of the Black-Legged Tick Saliva Protein Salp15.", "authors": [{"family": "Chaves-Arquero", "given": "Bel\u00e9n", "initials": "B", "orcid": "0000-0002-2761-2336", "researcher": {"href": "https://publications.scilifelab.se/researcher/ba330202358a4abab57a8608f4a587df.json"}}, {"family": "Persson", "given": "Cecilia", "initials": "C"}, {"family": "Merino", "given": "Nekane", "initials": "N"}, {"family": "Tom\u00e1s-Cortazar", "given": "Julen", "initials": "J", "orcid": "0000-0002-0812-0395", "researcher": {"href": "https://publications.scilifelab.se/researcher/3ef48cf0edd64fc58e06d6881a794bf9.json"}}, {"family": "Rojas", "given": "Adriana L", "initials": "AL", "orcid": "0000-0002-7358-3505", "researcher": {"href": "https://publications.scilifelab.se/researcher/0662d49ccf9e412e9fec01e1108098e4.json"}}, {"family": "Anguita", "given": "Juan", "initials": "J", "orcid": "0000-0003-2061-7182", "researcher": {"href": "https://publications.scilifelab.se/researcher/4d1ce266c7f441a0a05b4fda2c0ba105.json"}}, {"family": "Blanco", "given": "Francisco J", "initials": "FJ", "orcid": "0000-0003-2545-4319", "researcher": {"href": "https://publications.scilifelab.se/researcher/f3d82f577dc649b9a2f143636491dc7a.json"}}], "type": "journal article", "published": "2022-03-15", "journal": {"title": "Int J Mol Sci", "issn": "1422-0067", "volume": "23", "issue": "6", "issn-l": null}, "abstract": "Salp15 is one of the proteins in the saliva of the tick Ixodes scapularis. Together with other biomolecules injected into the mammalian host at the biting site, it helps the tick to sustain its blood meal for days. Salp15 interferes with the cellular immune response of the mammalian host by inhibiting the activation of CD4+ T-lymphocytes. This function is co-opted by pathogens that use the tick as a vector and invade the host when the tick bites, such as Borrelia burgdorferi, the causative agent of Lyme borreliosis. Because of the immunity-suppressing role of Salp15, it has been proposed as a candidate for therapeutic applications in disorders of the immune system. The protein is produced as a 135-residue long polypeptide and secreted without its N-terminal signal 1-21 sequence. Detailed structural studies on Salp15 are lacking because of the difficulty in producing large amounts of the folded protein. We report the production of Salp15 and its structural analysis by NMR. The protein is monomeric and contains a flexible N-terminal region followed by a folded domain with mixed \u03b1 + \u03b2 secondary structures. Our results are consistent with a three-dimensional structural model derived from AlphaFold, which predicts the formation of three disulfide bridges and a free C-terminal cysteine.", "doi": "10.3390/ijms23063134", "pmid": "35328554", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "ijms23063134"}, {"db": "pmc", "key": "PMC8954417"}], "notes": [], "created": "2022-04-25T12:30:23.141Z", "modified": "2025-10-17T13:03:54.883Z"}, {"entity": "publication", "iuid": "55254ce1fe6942cf8aea7756d080df58", "links": {"self": {"href": "https://publications.scilifelab.se/publication/55254ce1fe6942cf8aea7756d080df58.json"}, "display": {"href": "https://publications.scilifelab.se/publication/55254ce1fe6942cf8aea7756d080df58"}}, "title": "A \"spindle and thread\" mechanism unblocks p53 translation by modulating N-terminal disorder.", "authors": [{"family": "Kaldm\u00e4e", "given": "Margit", "initials": "M"}, {"family": "Vosselman", "given": "Thibault", "initials": "T"}, {"family": "Zhong", "given": "Xueying", "initials": "X"}, {"family": "Lama", "given": "Dilraj", "initials": "D"}, {"family": "Chen", "given": "Gefei", "initials": "G"}, {"family": "Saluri", "given": "Mihkel", "initials": "M"}, {"family": "Kronqvist", "given": "Nina", "initials": "N"}, {"family": "Siau", "given": "Jia Wei", "initials": "JW"}, {"family": "Ng", "given": "Aik Seng", "initials": "AS"}, {"family": "Ghadessy", "given": "Farid J", "initials": "FJ"}, {"family": "Sabatier", "given": "Pierre", "initials": "P"}, {"family": "Vojtesek", "given": "Borivoj", "initials": "B"}, {"family": "Sarr", "given": "M\u00e9doune", "initials": "M"}, {"family": "Sahin", "given": "Cagla", "initials": "C"}, {"family": "\u00d6sterlund", "given": "Nicklas", "initials": "N"}, {"family": "Ilag", "given": "Leopold L", "initials": "LL"}, {"family": "V\u00e4\u00e4n\u00e4nen", "given": "Venla A", "initials": "VA"}, {"family": "Sedimbi", "given": "Saikiran", "initials": "S"}, {"family": "Arsenian-Henriksson", "given": "Marie", "initials": "M"}, {"family": "Zubarev", "given": "Roman A", "initials": "RA"}, {"family": "Nilsson", "given": "Lennart", "initials": "L"}, {"family": "Koeck", "given": "Philip J B", "initials": "PJB"}, {"family": "Rising", "given": "Anna", "initials": "A"}, {"family": "Abelein", "given": "Axel", "initials": "A"}, {"family": "Fritz", "given": "Nicolas", "initials": "N"}, {"family": "Johansson", "given": "Jan", "initials": "J"}, {"family": "Lane", "given": "David P", "initials": "DP"}, {"family": "Landreh", "given": "Michael", "initials": "M"}], "type": "journal article", "published": "2022-03-10", "journal": {"title": "Structure", "issn": "1878-4186", "issn-l": "0969-2126"}, "abstract": "Disordered proteins pose a major challenge to structural biology. A prominent example is the tumor suppressor p53, whose low expression levels and poor conformational stability hamper the development of cancer therapeutics. All these characteristics make it a prime example of \"life on the edge of solubility.\" Here, we investigate whether these features can be modulated by fusing the protein to a highly soluble spider silk domain (NT\u2217). The chimeric protein displays highly efficient translation and is fully active in human cancer cells. Biophysical characterization reveals a compact conformation, with the disordered transactivation domain of p53 wrapped around the NT\u2217 domain. We conclude that interactions with NT\u2217 help to unblock translation of the proline-rich disordered region of p53. Expression of partially disordered cancer targets is similarly enhanced by NT\u2217. In summary, we demonstrate that inducing co-translational folding via a molecular \"spindle and thread\" mechanism unblocks protein translation in vitro.", "doi": "10.1016/j.str.2022.02.013", "pmid": "35290795", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0969-2126(22)00049-1"}], "notes": [], "created": "2022-04-25T12:25:35.012Z", "modified": "2025-10-17T13:03:54.893Z"}, {"entity": "publication", "iuid": "d51dc27d371b4a89ac6f8213307cec25", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d51dc27d371b4a89ac6f8213307cec25.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d51dc27d371b4a89ac6f8213307cec25"}}, "title": "Visible-Light Mediated Oxidative Fragmentation of Ethers and Acetals by Means of Fe(III) Catalysis.", "authors": [{"family": "Lindroth", "given": "Rickard", "initials": "R"}, {"family": "Ondrejkov\u00e1", "given": "Alica", "initials": "A"}, {"family": "Wallentin", "given": "Carl-Johan", "initials": "CJ", "orcid": "0000-0003-1983-9378", "researcher": {"href": "https://publications.scilifelab.se/researcher/0d4b6485feff4a06ac93abf1e9395fab.json"}}], "type": "journal article", "published": "2022-03-04", "journal": {"title": "Org. Lett.", "issn": "1523-7052", "volume": "24", "issue": "8", "pages": "1662-1667", "issn-l": null}, "abstract": "A new method employing iron(III) acetylacetonate along with visible light is described to effect oxidative ring opening of cyclic ethers and acetals with unparalleled efficiency. The method allows for a photocatalytic radical chemistry approach to functionalize relatively inert cyclic ethers into useful synthetic intermediates. The methodology sheds further light on the use of underexplored iron complexes in visible-light photochemical contexts and illustrates that simple Fe(III) complexes can initiate redox processes from 4LMCT excited states.", "doi": "10.1021/acs.orglett.2c00231", "pmid": "35192351", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8902804"}], "notes": [], "created": "2022-04-25T12:25:10.836Z", "modified": "2025-10-17T13:03:54.920Z"}, {"entity": "publication", "iuid": "5500537f43cc47dfa49d211fd8bed226", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5500537f43cc47dfa49d211fd8bed226.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5500537f43cc47dfa49d211fd8bed226"}}, "title": "Effect of the Aza-N-Bridge and Push-Pull Moieties: A Comparative Study between BODIPYs and Aza-BODIPYs.", "authors": [{"family": "Sch\u00e4fer", "given": "Clara", "initials": "C"}, {"family": "Mony", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Olsson", "given": "Thomas", "initials": "T"}, {"family": "B\u00f6rjesson", "given": "Karl", "initials": "K", "orcid": "0000-0001-8533-201X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc22ad4eb905493e9ae51616b197edd4.json"}}], "type": "journal article", "published": "2022-03-04", "journal": {"title": "J. Org. Chem.", "issn": "1520-6904", "volume": "87", "issue": "5", "pages": "2569-2579", "issn-l": "0022-3263"}, "abstract": "In the field of fluorescent dyes, difluoroboron-dipyrromethenes (BODIPY) have a highly respected position. To predict their photophysical properties prior to synthesis and therefore to successfully design molecules specifically for one's needs, a solid structure-function understanding based on experimental observations is vital. This work delivers a photophysical evaluation of BODIPY and aza-BODIPY derivatives equipped with different electron-withdrawing/-donating substituents. Using combinatorial chemistry, pyrroles substituted with electron-donating/-withdrawing substituents were condensed together in two different manners, thus providing two sets of molecules. The only difference between the two sets is the bridging unit providing a so far lacking comparison between BODIPYs and aza-BODIPYs structural homologues. Replacing the meso-methine bridge with an aza-N bridge results in a red-shifted transition and considerably different, temperature-activated, excited-state relaxation pathways. The effect of electron-donating units on the absorption but not emission for BODIPYs was suppressed compared to aza-BODIPYs. This result could be evident in a substitution pattern-dependent Stokes shift. The outlook of this study is a deeper understanding of the structure-optics relationship of the (aza)-BODIPY-dye class, leading to an improvement in the de novo design of tailor-made molecules for future applications.", "doi": "10.1021/acs.joc.1c02525", "pmid": "35188769", "labels": {"Swedish NMR Centre": null}, "xrefs": [{"db": "pmc", "key": "PMC8902755"}], "notes": [], "created": "2022-04-25T12:01:39.846Z", "modified": "2025-10-17T13:03:54.931Z"}, {"entity": "publication", "iuid": "9f212f5620fb4344a73fc451f44ef33f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9f212f5620fb4344a73fc451f44ef33f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9f212f5620fb4344a73fc451f44ef33f"}}, "title": "Improvements in Body Composition after a Proposed Anti-Inflammatory Diet Are Modified by Employment Status in Weight-Stable Patients with Rheumatoid Arthritis, a Randomized Controlled Crossover Trial.", "authors": [{"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "Wadell", "given": "Anna Turesson", "initials": "AT"}, {"family": "Gjertsson", "given": "Inger", "initials": "I"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L"}], "type": "journal article", "published": "2022-03-02", "journal": {"title": "Nutrients", "issn": "2072-6643", "volume": "14", "issue": "5", "issn-l": "2072-6643"}, "abstract": "Rheumatoid Arthritis (RA) is an autoimmune disease affecting peripheral joints. Chronic activation of inflammatory pathways results in decreased function and the development of comorbidities, such as loss of lean mass while retaining total body mass. The objective of this report was to assess whether dietary manipulation affects body composition in patients with RA as a secondary outcome. Fifty patients were included in a randomized controlled crossover trial testing a proposed anti-inflammatory Mediterranean-style diet compared to a Western diet. Body composition was measured by bioelectrical impedance spectroscopy in patients without implants (n = 45). Regardless of treatment, fat-free mass increased and fat mass percentage decreased during weight stability, but no differences between intervention and control in the whole group (n = 42, all p &gt; 0.20) were found. Interaction analysis revealed that participants who were non-employed (n = 15) significantly decreased in fat mass (-1.767 kg; 95% CI: -3.060, -0.475, p = 0.012) and fat mass percentage (-1.805%; 95% CI: -3.024, -0.586, p = 0.008) from the intervention compared to the control period. A Mediterranean-style diet improved body composition in non-employed participants (n = 15). The group as a whole improved regardless of dietary allocation, indicating a potential to treat rheumatoid cachexia by dietary manipulation.", "doi": "10.3390/nu14051058", "pmid": "35268033", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "nu14051058"}, {"db": "pmc", "key": "PMC8912542"}], "notes": [], "created": "2022-04-25T12:26:04.612Z", "modified": "2025-10-17T13:03:54.941Z"}, {"entity": "publication", "iuid": "301cbf605fce41f09ef4c88c7d69c225", "links": {"self": {"href": "https://publications.scilifelab.se/publication/301cbf605fce41f09ef4c88c7d69c225.json"}, "display": {"href": "https://publications.scilifelab.se/publication/301cbf605fce41f09ef4c88c7d69c225"}}, "title": "A complementary chemical probe approach towards customized studies of G-quadruplex DNA structures in live cells.", "authors": [{"family": "Prasad", "given": "Bagineni", "initials": "B"}, {"family": "Doimo", "given": "Mara", "initials": "M", "orcid": "0000-0002-6771-5233", "researcher": {"href": "https://publications.scilifelab.se/researcher/644b7aaefa12496890f4fbfe884afdb2.json"}}, {"family": "Andr\u00e9asson", "given": "M\u00e5ns", "initials": "M", "orcid": "0000-0001-8089-2333", "researcher": {"href": "https://publications.scilifelab.se/researcher/7345c9c952d84801ad8334e3742ab7ec.json"}}, {"family": "L'H\u00f4te", "given": "Valentin", "initials": "V"}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}, {"family": "Wanrooij", "given": "Sjoerd", "initials": "S", "orcid": "0000-0001-6126-4382", "researcher": {"href": "https://publications.scilifelab.se/researcher/84c9ac1e1b8f4cf68ae25766bc8dfa0e.json"}}], "type": "journal article", "published": "2022-02-23", "journal": {"title": "Chem. Sci.", "issn": "2041-6520", "volume": "13", "issue": "8", "pages": "2347-2354", "issn-l": null}, "abstract": "G-quadruplex (G4) DNA structures are implicated in central biological processes and are considered promising therapeutic targets because of their links to human diseases such as cancer. However, functional details of how, when, and why G4 DNA structures form in vivo are largely missing leaving a knowledge gap that requires tailored chemical biology studies in relevant live-cell model systems. Towards this end, we developed a synthetic platform to generate complementary chemical probes centered around one of the most effective and selective G4 stabilizing compounds, Phen-DC3. We used a structure-based design and substantial synthetic devlopments to equip Phen-DC3 with an amine in a position that does not interfere with G4 interactions. We next used this reactive handle to conjugate a BODIPY fluorophore to Phen-DC3. This generated a fluorescent derivative with retained G4 selectivity, G4 stabilization, and cellular effect that revealed the localization and function of Phen-DC3 in human cells. To increase cellular uptake, a second chemical probe with a conjugated cell-penetrating peptide was prepared using the same amine-substituted Phen-DC3 derivative. The cell-penetrating peptide conjugation, while retaining G4 selectivity and stabilization, increased nuclear localization and cellular effects, showcasing the potential of this method to modulate and direct cellular uptake e.g. as delivery vehicles. The applied approach to generate multiple tailored biochemical tools based on the same core structure can thus be used to advance the studies of G4 biology to uncover molecular details and therapeutic approaches.", "doi": "10.1039/d1sc05816a", "pmid": "35310480", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8864707"}, {"db": "pii", "key": "d1sc05816a"}], "notes": [], "created": "2022-03-22T13:25:52.594Z", "modified": "2025-10-17T13:03:54.958Z"}, {"entity": "publication", "iuid": "885c4591316c453b9a0a039c10698a52", "links": {"self": {"href": "https://publications.scilifelab.se/publication/885c4591316c453b9a0a039c10698a52.json"}, "display": {"href": "https://publications.scilifelab.se/publication/885c4591316c453b9a0a039c10698a52"}}, "title": "Longitudinal Serum Metabolomics in Extremely Premature Infants: Relationships With Gestational Age, Nutrition, and Morbidities.", "authors": [{"family": "Nilsson", "given": "Anders K", "initials": "AK"}, {"family": "Tebani", "given": "Abdellah", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Hellgren", "given": "Gunnel", "initials": "G"}, {"family": "L\u00f6fqvist", "given": "Chatarina", "initials": "C"}, {"family": "Hansen-Pupp", "given": "Ingrid", "initials": "I"}, {"family": "Uhl\u00e9n", "given": "Mathias", "initials": "M"}, {"family": "Hellstr\u00f6m", "given": "Ann", "initials": "A"}], "type": "journal article", "published": "2022-02-17", "journal": {"title": "Front. Neurosci.", "issn": "1662-4548", "volume": "16", "pages": "830884", "issn-l": "1662-453X"}, "abstract": "An increasing number of extremely premature infants survive the neonatal period and beyond. Little is known about the maturation of the preterm infant's metabolome and its relation to the development of morbidities. Using 1H-NMR, we investigated the serum metabolic profile of 87 infants born at a gestational age (GA) <28 weeks [mean GA (SD) 25.4 (1.4) weeks] in samples longitudinally collected from birth to term equivalent age. The infant metabolome was analyzed in relation to GA, postnatal age, nutrition, and preterm morbidities. At postnatal day 1, low GA correlated with high levels of 3-hydroxyisobutyrate, acetate, acetoacetate, acetone, formate, glucose, and valine. Nearly all quantified metabolites displayed postnatal concentration changes. For example, the two phospholipid-related metabolites myo-inositol and ethanolamine displayed a similar decline from birth over the first weeks of life, irrespectively of GA. The proportion of enteral/parenteral energy intake in the first 28 days significantly correlated with mean levels of 52% of the analyzed metabolites. Low enteral energy intake was associated with high serum levels of 3-hydroxyisobutyrate, creatinine, glucose, glycerol, histidine, lactate, leucine, lysine, methionine, ornithine, phenylalanine, proline, threonine, and uridine. There were also significant correlations between high enteral intake and high serum levels of isoleucine and tyrosine. Retinopathy of prematurity (ROP) and bronchopulmonary dysplasia (BPD) outcomes were not significantly associated with metabolite levels in the neonatal period after correcting for multiple testing. In conclusion, the serum metabolome of extremely premature infants changes substantially in the neonatal period, largely driven by the gradual transfer from total parenteral nutrition to full enteral feeding. Further studies are needed to disentangle the intricate relationships between the metabolome, nutritional management, GA, and the development of preterm morbidities.", "doi": "10.3389/fnins.2022.830884", "pmid": "35250465", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC8891494"}], "notes": [], "created": "2022-04-25T12:29:19.743Z", "modified": "2025-10-17T13:03:54.972Z"}, {"entity": "publication", "iuid": "144e6ceb145043348726150e655ecc8d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/144e6ceb145043348726150e655ecc8d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/144e6ceb145043348726150e655ecc8d"}}, "title": "Production of Exopolysaccharides by Cultivation of Halotolerant Bacillus atrophaeus BU4 in Glucose- and Xylose-Based Synthetic Media and in Hydrolysates of Quinoa Stalks", "authors": [{"family": "Chambi", "given": "Diego", "initials": "D", "orcid": "0000-0002-7517-7367", "researcher": {"href": "https://publications.scilifelab.se/researcher/b910216e78714cec90f2ec386597aa05.json"}}, {"family": "Lundqvist", "given": "Jenny", "initials": "J"}, {"family": "Nygren", "given": "Erik", "initials": "E"}, {"family": "Romero-Soto", "given": "Luis", "initials": "L", "orcid": "0000-0001-7409-1943", "researcher": {"href": "https://publications.scilifelab.se/researcher/b821f6cfff6240b78db89ac843df7b1b.json"}}, {"family": "Marin", "given": "Katherine", "initials": "K"}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A", "orcid": "0000-0002-2298-8844", "researcher": {"href": "https://publications.scilifelab.se/researcher/8070792ccead4c809c89943d84cf0e03.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Carlborg", "given": "Markus", "initials": "M"}, {"family": "Brostr\u00f6m", "given": "Markus", "initials": "M"}, {"family": "Sundman", "given": "Ola", "initials": "O", "orcid": "0000-0002-1705-5249", "researcher": {"href": "https://publications.scilifelab.se/researcher/c15a15210b8a41e0826343602778bc6d.json"}}, {"family": "Carrasco", "given": "Cristhian", "initials": "C"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C", "orcid": "0000-0002-4258-0512", "researcher": {"href": "https://publications.scilifelab.se/researcher/7300805a6af44b9687438bb882be7e71.json"}}], "type": "journal-article", "published": "2022-02-14", "journal": {"title": "Fermentation", "issn": "2311-5637", "volume": "8", "issue": "2", "pages": "79", "issn-l": null}, "abstract": null, "doi": "10.3390/fermentation8020079", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-03-22T13:21:52.660Z", "modified": "2025-10-17T13:03:54.983Z"}, {"entity": "publication", "iuid": "3355c650475e4ce5881d5835cff6729e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3355c650475e4ce5881d5835cff6729e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3355c650475e4ce5881d5835cff6729e"}}, "title": "NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor", "authors": [{"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Bogaerts", "given": "Jonathan", "initials": "J", "orcid": "0000-0001-8089-7759", "researcher": {"href": "https://publications.scilifelab.se/researcher/921da51be41e4b41b3b3499ae7cc61d6.json"}}, {"family": "Leding", "given": "Albin A M", "initials": "AAM", "orcid": "0000-0003-1071-6929", "researcher": {"href": "https://publications.scilifelab.se/researcher/6d765f3a2bcd4957ab279471c1dd4fa9.json"}}, {"family": "Wilcox", "given": "Scott", "initials": "S"}, {"family": "Andersson Rasmussen", "given": "Anna", "initials": "A"}, {"family": "Leszczak", "given": "Kinga", "initials": "K"}, {"family": "Turunen", "given": "Lotta", "initials": "L"}, {"family": "Herrebout", "given": "Wouter A", "initials": "WA", "orcid": "0000-0002-3167-8944", "researcher": {"href": "https://publications.scilifelab.se/researcher/bba405b9bce14713a0635a6999f7666a.json"}}, {"family": "Hubert", "given": "Madlen", "initials": "M"}, {"family": "Bayer", "given": "Annette", "initials": "A", "orcid": "0000-0003-3481-200X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e921a3a52ec047cdae2961e37a4aac46.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal-article", "published": "2022-02-10", "journal": {"title": "ACS Med Chem Lett", "issn": "1948-5875", "volume": "13", "issue": "2", "pages": "257-261", "issn-l": "1948-5875"}, "abstract": null, "doi": "10.1021/acsmedchemlett.1c00635", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-04-25T12:00:22.113Z", "modified": "2025-10-17T13:03:55.008Z"}, {"entity": "publication", "iuid": "8dea3c7c49ff4ef6b547b14d336676b2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8dea3c7c49ff4ef6b547b14d336676b2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8dea3c7c49ff4ef6b547b14d336676b2"}}, "title": "Protein-lipid interaction at low pH induces oligomerization of the MakA cytotoxin from Vibrio cholerae.", "authors": [{"family": "Nadeem", "given": "Aftab", "initials": "A", "orcid": "0000-0002-1439-6216", "researcher": {"href": "https://publications.scilifelab.se/researcher/a672dd942f9b4ba0880210a8c7358227.json"}}, {"family": "Berg", "given": "Alexandra", "initials": "A", "orcid": "0000-0003-3609-2878", "researcher": {"href": "https://publications.scilifelab.se/researcher/e7f1d5f2e44c4ab8bdd18c4b783f6dd4.json"}}, {"family": "Pace", "given": "Hudson", "initials": "H", "orcid": "0000-0001-5116-2577", "researcher": {"href": "https://publications.scilifelab.se/researcher/92ed46491f9147fc92388c6707204e92.json"}}, {"family": "Alam", "given": "Athar", "initials": "A", "orcid": "0000-0001-8773-7598", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d1da5164b7644b897ef05c40cec4606.json"}}, {"family": "Toh", "given": "Eric", "initials": "E", "orcid": "0000-0002-0103-0696", "researcher": {"href": "https://publications.scilifelab.se/researcher/70008894b990416fab9d4eb4627a3bc0.json"}}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "Zlatkov", "given": "Nikola", "initials": "N", "orcid": "0000-0003-3318-9084", "researcher": {"href": "https://publications.scilifelab.se/researcher/c76ab107ec0e421b8b3d51f1807a0b9c.json"}}, {"family": "Myint", "given": "Si Lhyam", "initials": "SL", "orcid": "0000-0001-5384-3691", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec5ca92bae3a4dfab72f4a44d29f5a18.json"}}, {"family": "Persson", "given": "Karina", "initials": "K", "orcid": "0000-0003-0807-0348", "researcher": {"href": "https://publications.scilifelab.se/researcher/75b999cf004141468eefb2504b7c5b99.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}, {"family": "Sj\u00f6stedt", "given": "Anders", "initials": "A", "orcid": "0000-0002-0768-8405", "researcher": {"href": "https://publications.scilifelab.se/researcher/52b15132704f48609be086c9d256cb14.json"}}, {"family": "Bally", "given": "Marta", "initials": "M", "orcid": "0000-0002-5865-8302", "researcher": {"href": "https://publications.scilifelab.se/researcher/923521b36e7746a3979801d0502eb6a9.json"}}, {"family": "Barandun", "given": "Jonas", "initials": "J", "orcid": "0000-0003-2971-8190", "researcher": {"href": "https://publications.scilifelab.se/researcher/2456fbe0b6bf406889842ab9f0267c22.json"}}, {"family": "Uhlin", "given": "Bernt Eric", "initials": "BE", "orcid": "0000-0002-2991-8072", "researcher": {"href": "https://publications.scilifelab.se/researcher/9faa19d33fd84728bb6df987ba16475f.json"}}, {"family": "Wai", "given": "Sun Nyunt", "initials": "SN", "orcid": "0000-0003-4793-4671", "researcher": {"href": "https://publications.scilifelab.se/researcher/261986c5cf8f48878b74c4f60cc7af69.json"}}], "type": "journal article", "published": "2022-02-08", "journal": {"title": "Elife", "issn": "2050-084X", "issn-l": "2050-084X", "volume": "11", "issue": null, "pages": null}, "abstract": "The \u03b1-pore-forming toxins (\u03b1-PFTs) from pathogenic bacteria damage host cell membranes by pore formation. We demonstrate a remarkable, hitherto unknown mechanism by an \u03b1-PFT protein from Vibrio cholerae. As part of the MakA/B/E tripartite toxin, MakA is involved in membrane pore formation similar to other \u03b1-PFTs. In contrast, MakA in isolation induces tube-like structures in acidic endosomal compartments of epithelial cells in vitro. The present study unravels the dynamics of tubular growth, which occurs in a pH-, lipid-, and concentration-dependent manner. Within acidified organelle lumens or when incubated with cells in acidic media, MakA forms oligomers and remodels membranes into high-curvature tubes leading to loss of membrane integrity. A 3.7 \u00c5 cryo-electron microscopy structure of MakA filaments reveals a unique protein-lipid superstructure. MakA forms a pinecone-like spiral with a central cavity and a thin annular lipid bilayer embedded between the MakA transmembrane helices in its active \u03b1-PFT conformation. Our study provides insights into a novel tubulation mechanism of an \u03b1-PFT protein and a new mode of action by a secreted bacterial toxin.", "doi": "10.7554/eLife.73439", "pmid": "35131030", "labels": {"Cryo-EM": "Service", "Integrated Microscopy Technologies Ume\u00e5": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "73439"}, {"db": "pmc", "key": "PMC8824476"}], "notes": [], "created": "2022-02-09T07:49:59.081Z", "modified": "2025-10-17T13:03:55.018Z"}, {"entity": "publication", "iuid": "984a9ccf74804013b66a3071b3602627", "links": {"self": {"href": "https://publications.scilifelab.se/publication/984a9ccf74804013b66a3071b3602627.json"}, "display": {"href": "https://publications.scilifelab.se/publication/984a9ccf74804013b66a3071b3602627"}}, "title": "Metallo-\u03b2-Lactamase Inhibitor Phosphonamidate Monoesters.", "authors": [{"family": "Palica", "given": "Katarzyna", "initials": "K"}, {"family": "Vor\u00e1cov\u00e1", "given": "Manuela", "initials": "M"}, {"family": "Skagseth", "given": "Susann", "initials": "S"}, {"family": "Andersson Rasmussen", "given": "Anna", "initials": "A"}, {"family": "Allander", "given": "Lisa", "initials": "L"}, {"family": "Hubert", "given": "Madlen", "initials": "M"}, {"family": "Sandegren", "given": "Linus", "initials": "L"}, {"family": "Schr\u00f8der Leiros", "given": "Hanna-Kirstirep", "initials": "HK"}, {"family": "Andersson", "given": "Hanna", "initials": "H", "orcid": "0000-0003-3798-3322", "researcher": {"href": "https://publications.scilifelab.se/researcher/26367664efe448ccabc104be9d81f276.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2022-02-08", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "7", "issue": "5", "pages": "4550-4562", "issn-l": "2470-1343"}, "abstract": "Being the second leading cause of death and the leading cause of disability-adjusted life years worldwide, infectious diseases remain-contrary to earlier predictions-a major consideration for the public health of the 21st century. Resistance development of microbes to antimicrobial drugs constitutes a large part of this devastating problem. The most widely spread mechanism of bacterial resistance operates through the degradation of existing \u03b2-lactam antibiotics. Inhibition of metallo-\u03b2-lactamases is expected to allow the continued use of existing antibiotics, whose applicability is becoming ever more limited. Herein, we describe the synthesis, the metallo-\u03b2-lactamase inhibition activity, the cytotoxicity studies, and the NMR spectroscopic determination of the protein binding site of phosphonamidate monoesters. The expression of single- and double-labeled NDM-1 and its backbone NMR assignment are also disclosed, providing helpful information for future development of NDM-1 inhibitors. We show phosphonamidates to have the potential to become a new generation of antibiotic therapeutics to combat metallo-\u03b2-lactamase-resistant bacteria.", "doi": "10.1021/acsomega.1c06527", "pmid": "35155946", "labels": {"Swedish NMR Centre": null}, "xrefs": [{"db": "pmc", "key": "PMC8830069"}], "notes": [], "created": "2022-04-25T12:23:16.052Z", "modified": "2025-10-17T13:03:55.027Z"}, {"entity": "publication", "iuid": "92280c6bc4714cfeb70b512a4ff09cdc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/92280c6bc4714cfeb70b512a4ff09cdc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/92280c6bc4714cfeb70b512a4ff09cdc"}}, "title": "A Sparse Model-Inspired Deep Thresholding Network for Exponential Signal Reconstruction--Application in Fast Biological Spectroscopy.", "authors": [{"family": "Wang", "given": "Zi", "initials": "Z"}, {"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Tu", "given": "Zhangren", "initials": "Z"}, {"family": "Huang", "given": "Yihui", "initials": "Y"}, {"family": "Zhou", "given": "Yirong", "initials": "Y"}, {"family": "Wang", "given": "Jian", "initials": "J"}, {"family": "Feng", "given": "Liubin", "initials": "L"}, {"family": "Lin", "given": "Donghai", "initials": "D"}, {"family": "You", "given": "Yongfu", "initials": "Y"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Qu", "given": "Xiaobo", "initials": "X"}], "type": "journal article", "published": "2022-02-04", "journal": {"title": "IEEE Trans Neural Netw Learn Syst", "issn": "2162-2388", "volume": "PP", "issn-l": null}, "abstract": "The nonuniform sampling (NUS) is a powerful approach to enable fast acquisition but requires sophisticated reconstruction algorithms. Faithful reconstruction from partially sampled exponentials is highly expected in general signal processing and many applications. Deep learning (DL) has shown astonishing potential in this field, but many existing problems, such as lack of robustness and explainability, greatly limit its applications. In this work, by combining the merits of the sparse model-based optimization method and data-driven DL, we propose a DL architecture for spectra reconstruction from undersampled data, called MoDern. It follows the iterative reconstruction in solving a sparse model to build the neural network, and we elaborately design a learnable soft-thresholding to adaptively eliminate the spectrum artifacts introduced by undersampling. Extensive results on both synthetic and biological data show that MoDern enables more robust, high-fidelity, and ultrafast reconstruction than the state-of-the-art methods. Remarkably, MoDern has a small number of network parameters and is trained on solely synthetic data while generalizing well to biological data in various scenarios. Furthermore, we extend it to an open-access and easy-to-use cloud computing platform (XCloud-MoDern), contributing a promising strategy for further development of biological applications.", "doi": "10.1109/TNNLS.2022.3144580", "pmid": "35120010", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-04-25T12:28:42.814Z", "modified": "2025-10-17T13:03:55.043Z"}, {"entity": "publication", "iuid": "1de47e730c4e4ac3bb0b3eac722eeaf7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1de47e730c4e4ac3bb0b3eac722eeaf7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1de47e730c4e4ac3bb0b3eac722eeaf7"}}, "title": "Urinary Metabolomic Changes Accompanying Albuminuria Remission following Gastric Bypass Surgery for Type 2 Diabetic Kidney Disease.", "authors": [{"family": "Martin", "given": "William P", "initials": "WP", "orcid": "0000-0001-7005-3966", "researcher": {"href": "https://publications.scilifelab.se/researcher/6face629e198489f8b5debdd150ba33a.json"}}, {"family": "Malmodin", "given": "Daniel", "initials": "D", "orcid": "0000-0001-8528-0141", "researcher": {"href": "https://publications.scilifelab.se/researcher/c4aceb81db18460c819c81a7319bbe61.json"}}, {"family": "Pedersen", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Wallace", "given": "Martina", "initials": "M"}, {"family": "F\u00e4ndriks", "given": "Lars", "initials": "L"}, {"family": "Aboud", "given": "Cristina M", "initials": "CM"}, {"family": "Petry", "given": "Tarissa B Zanata", "initials": "TBZ"}, {"family": "Cunha da Silveira", "given": "L\u00edvia P", "initials": "LP"}, {"family": "da Costa Silva", "given": "Ana C Calmon", "initials": "ACC"}, {"family": "Cohen", "given": "Ricardo V", "initials": "RV", "orcid": "0000-0001-8779-3055", "researcher": {"href": "https://publications.scilifelab.se/researcher/50d78a28bb6242e7983bf123b0b6ea0a.json"}}, {"family": "le Roux", "given": "Carel W", "initials": "CW"}, {"family": "Docherty", "given": "Neil G", "initials": "NG"}], "type": "journal article", "published": "2022-02-02", "journal": {"title": "Metabolites", "issn": "2218-1989", "volume": "12", "issue": "2", "pages": "139", "issn-l": null}, "abstract": "In the Microvascular Outcomes after Metabolic Surgery randomised clinical trial (MOMS RCT, NCT01821508), combined metabolic surgery (gastric bypass) plus medical therapy (CSM) was superior to medical therapy alone (MTA) as a means of achieving albuminuria remission at 2-year follow-up in patients with obesity and early diabetic kidney disease (DKD). In the present study, we assessed the urinary 1H-NMR metabolome in a subgroup of patients from both arms of the MOMS RCT at baseline and 6-month follow-up. Whilst CSM and MTA both reduced the urinary excretion of sugars, CSM generated a distinctive urinary metabolomic profile characterised by increases in host-microbial co-metabolites (N-phenylacetylglycine, trimethylamine N-oxide, and 4-aminobutyrate (GABA)) and amino acids (arginine and glutamine). Furthermore, reductions in aromatic amino acids (phenylalanine and tyrosine), as well as branched-chain amino acids (BCAAs) and related catabolites (valine, leucine, 3-hydroxyisobutyrate, 3-hydroxyisovalerate, and 3-methyl-2-oxovalerate), were observed following CSM but not MTA. Improvements in BMI did not correlate with improvements in metabolic and renal indices following CSM. Conversely, urinary metabolites changed by CSM at 6 months were moderately to strongly correlated with improvements in blood pressure, glycaemia, triglycerides, and albuminuria up to 24 months following treatment initiation, highlighting the potential involvement of these shifts in the urinary metabolomic profile in the metabolic and renoprotective effects of CSM.", "doi": "10.3390/metabo12020139", "pmid": "35186675", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7612403"}, {"db": "mid", "key": "EMS142304"}, {"db": "pii", "key": "metabo12020139"}], "notes": [], "created": "2022-04-25T12:29:57.097Z", "modified": "2025-10-17T13:03:55.070Z"}, {"entity": "publication", "iuid": "2d7285d7608b49a98338258da32469f3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2d7285d7608b49a98338258da32469f3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2d7285d7608b49a98338258da32469f3"}}, "title": "PplD is a de-N-acetylase of the cell wall linkage unit of streptococcal rhamnopolysaccharides.", "authors": [{"family": "Rush", "given": "Jeffrey S", "initials": "JS"}, {"family": "Parajuli", "given": "Prakash", "initials": "P", "orcid": "0000-0002-3384-2680", "researcher": {"href": "https://publications.scilifelab.se/researcher/483ec8c7dba8472b8fc66d974d5c3648.json"}}, {"family": "Ruda", "given": "Alessandro", "initials": "A", "orcid": "0000-0002-5918-5797", "researcher": {"href": "https://publications.scilifelab.se/researcher/491c22d9414644c3879229f234a2af82.json"}}, {"family": "Li", "given": "Jian", "initials": "J"}, {"family": "Pohane", "given": "Amol Arunrao", "initials": "AA", "orcid": "0000-0003-2574-0366", "researcher": {"href": "https://publications.scilifelab.se/researcher/59ba615ff67f4f73af75dd062bde3f5e.json"}}, {"family": "Zamakhaeva", "given": "Svetlana", "initials": "S"}, {"family": "Rahman", "given": "Mohammad M", "initials": "MM"}, {"family": "Chang", "given": "Jennifer C", "initials": "JC", "orcid": "0000-0002-6175-1284", "researcher": {"href": "https://publications.scilifelab.se/researcher/ea1854b9dba3422f87a8e06f099d5644.json"}}, {"family": "Gogos", "given": "Artemis", "initials": "A", "orcid": "0000-0002-0555-3814", "researcher": {"href": "https://publications.scilifelab.se/researcher/209e056549b1461eac736cfc51613c63.json"}}, {"family": "Kenner", "given": "Cameron W", "initials": "CW"}, {"family": "Lambeau", "given": "G\u00e9rard", "initials": "G", "orcid": "0000-0002-9239-518X", "researcher": {"href": "https://publications.scilifelab.se/researcher/789c0112eb174b61a857e14209c35186.json"}}, {"family": "Federle", "given": "Michael J", "initials": "MJ", "orcid": "0000-0002-4554-543X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e629c6088df240c5ba8c7f4eca583643.json"}}, {"family": "Korotkov", "given": "Konstantin V", "initials": "KV", "orcid": "0000-0002-2182-6843", "researcher": {"href": "https://publications.scilifelab.se/researcher/614c5ba571b84b128e8dfd8fb9d7bdf8.json"}}, {"family": "Widmalm", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0001-8303-4481", "researcher": {"href": "https://publications.scilifelab.se/researcher/7eb393e8ba544f67b39fd6571b4e6efc.json"}}, {"family": "Korotkova", "given": "Natalia", "initials": "N", "orcid": "0000-0002-8696-4892", "researcher": {"href": "https://publications.scilifelab.se/researcher/b1749c871102451e9206156c010db606.json"}}], "type": "journal article", "published": "2022-02-01", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "13", "issue": "1", "pages": "590", "issn-l": "2041-1723"}, "abstract": "The cell wall of the human bacterial pathogen Group A Streptococcus (GAS) consists of peptidoglycan decorated with the Lancefield group A carbohydrate (GAC). GAC is a promising target for the development of GAS vaccines. In this study, employing chemical, compositional, and NMR methods, we show that GAC is attached to peptidoglycan via glucosamine 1-phosphate. This structural feature makes the GAC-peptidoglycan linkage highly sensitive to cleavage by nitrous acid and resistant to mild acid conditions. Using this characteristic of the GAS cell wall, we identify PplD as a protein required for deacetylation of linkage N-acetylglucosamine (GlcNAc). X-ray structural analysis indicates that PplD performs catalysis via a modified acid/base mechanism. Genetic surveys in silico together with functional analysis indicate that PplD homologs deacetylate the polysaccharide linkage in many streptococcal species. We further demonstrate that introduction of positive charges to the cell wall by GlcNAc deacetylation protects GAS against host cationic antimicrobial proteins.", "doi": "10.1038/s41467-022-28257-0", "pmid": "35105886", "labels": {"Swedish NMR Centre": null}, "xrefs": [{"db": "pii", "key": "10.1038/s41467-022-28257-0"}, {"db": "pmc", "key": "PMC8807736"}], "notes": [], "created": "2022-04-25T12:22:44.683Z", "modified": "2025-10-17T13:03:55.082Z"}, {"entity": "publication", "iuid": "ed3371179dc74eb9a5de41fd7d6838df", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ed3371179dc74eb9a5de41fd7d6838df.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ed3371179dc74eb9a5de41fd7d6838df"}}, "title": "In situ 13 C solid-state polarization transfer NMR to follow starch transformations in food.", "authors": [{"family": "Nowacka-Perrin", "given": "Agnieszka", "initials": "A"}, {"family": "Steglich", "given": "Thomas", "initials": "T"}, {"family": "Topgaard", "given": "Daniel", "initials": "D"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal article", "published": "2022-01-30", "journal": {"title": "Magn Reson Chem", "issn": "0749-1581", "issn-l": null}, "abstract": "Convenience food products tend to alter their quality and texture while stored. Texture-giving food components are often starch-rich ingredients, such as pasta or rice. Starch transforms depending on time, temperature and water content, which alters the properties of products. Monitoring these transformations, which are associated with a change in mobility of the starch chain segments, could optimize the quality of food products containing multiple ingredients. In order to do so, we applied a simple and efficient in situ 13 C solid-state magic angle spinning (MAS) NMR approach, based on two different polarization transfer schemes, cross polarization (CP) and insensitive nuclei enhanced by polarization transfer (INEPT). The efficiency of the CP and INEPT transfer depends strongly on the mobility of chain segments-the time scale of reorientation of the CH-bond and the order parameter. Rigid crystalline or amorphous starch chains give rise to CP peaks, whereas mobile gelatinized starch chains appear as INEPT peaks. Comparing 13 C solid-state MAS NMR experiments based on CP and INEPT allows insight into the progress of gelatinization, and other starch transformations, by reporting on both rigid and mobile starch chains simultaneously with atomic resolution by the 13 C chemical shift. In conjunction with 1 H solid-state MAS NMR, complementary information about other food components present at low concentration, such as lipids and protein, can be obtained. We demonstrate our approach on starch-based products and commercial pasta as a function of temperature and storage.", "doi": "10.1002/mrc.5253", "pmid": "35094442", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-04-25T12:24:45.622Z", "modified": "2025-10-17T13:03:55.100Z"}, {"entity": "publication", "iuid": "08ce6b64bfcb41c7ba2ac0cbd0821f5f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/08ce6b64bfcb41c7ba2ac0cbd0821f5f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/08ce6b64bfcb41c7ba2ac0cbd0821f5f"}}, "title": "Intramolecular carbon isotope signals reflect metabolite allocation in plants.", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Sharkey", "given": "Thomas David", "initials": "TD", "orcid": "0000-0002-4423-3223", "researcher": {"href": "https://publications.scilifelab.se/researcher/5cf989a87cfd49228ebdf3cb1043bf29.json"}}, {"family": "Werner", "given": "Roland Anton", "initials": "RA"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal article", "published": "2022-01-27", "journal": {"title": "J. Exp. Bot.", "issn": "1460-2431", "issn-l": "0022-0957"}, "abstract": "Stable isotopes at natural abundance are key tools to study physiological processes occurring outside the temporal scope of manipulation and monitoring experiments. Whole-molecule carbon isotope ratios ( 13C/ 12C) enable assessments of plant carbon uptake yet conceal information about carbon allocation. Here, we identify an intramolecular 13C/ 12C signal at tree-ring glucose C-5 and C-6 and develop experimentally testable theories on its origin. More specifically, we assess the potential of processes within C3 metabolism for signal introduction based (inter alia) on constraints on signal propagation posed by metabolic networks. We propose that the intramolecular signal reports carbon allocation into major metabolic pathways in actively photosynthesising leaf cells including the anaplerotic, shikimate, and non-mevalonate pathway. We support our theoretical framework by linking it to previously reported whole-molecule 13C/ 12C increases in cellulose of ozone-treated Betula pendula and a highly significant relationship between the intramolecular signal and tropospheric ozone concentration. Our theory postulates a pronounced preference of leaf-cytosolic triose-phosphate isomerase to catalyse the forward reaction in vivo (dihydroxyacetone phosphate to glyceraldehyde 3-phosphate). In conclusion, intramolecular 13C/ 12C analysis resolves information about carbon uptake and allocation enabling more comprehensive assessments of carbon metabolism than whole-molecule 13C/ 12C analysis.", "doi": "10.1093/jxb/erac028", "pmid": "35084456", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "6515905"}], "notes": [], "created": "2022-03-22T13:21:48.006Z", "modified": "2025-10-17T13:03:55.109Z"}, {"entity": "publication", "iuid": "33bbff228b52496db0894aba387d5252", "links": {"self": {"href": "https://publications.scilifelab.se/publication/33bbff228b52496db0894aba387d5252.json"}, "display": {"href": "https://publications.scilifelab.se/publication/33bbff228b52496db0894aba387d5252"}}, "title": "Medications Activating Tubular Fatty Acid Oxidation Enhance the Protective Effects of Roux-en-Y Gastric Bypass Surgery in a Rat Model of Early Diabetic Kidney Disease.", "authors": [{"family": "Martin", "given": "William P", "initials": "WP"}, {"family": "Chuah", "given": "Yeong H D", "initials": "YHD"}, {"family": "Abdelaal", "given": "Mahmoud", "initials": "M"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Abrahamsson", "given": "Sanna", "initials": "S"}, {"family": "Hutter", "given": "Michaela", "initials": "M"}, {"family": "Godson", "given": "Catherine", "initials": "C"}, {"family": "Brennan", "given": "Eoin P", "initials": "EP"}, {"family": "F\u00e4ndriks", "given": "Lars", "initials": "L"}, {"family": "le Roux", "given": "Carel W", "initials": "CW"}, {"family": "Docherty", "given": "Neil G", "initials": "NG"}], "type": "journal article", "published": "2022-01-26", "journal": {"title": "Front Endocrinol (Lausanne)", "issn": "1664-2392", "issn-l": null, "volume": "12", "issue": null, "pages": "757228"}, "abstract": "Roux-en-Y gastric bypass surgery (RYGB) improves biochemical and histological parameters of diabetic kidney disease (DKD). Targeted adjunct medical therapy may enhance renoprotection following RYGB.\r\n\r\nThe effects of RYGB and RYGB plus fenofibrate, metformin, ramipril, and rosuvastatin (RYGB-FMRR) on metabolic control and histological and ultrastructural indices of glomerular and proximal tubular injury were compared in the Zucker Diabetic Sprague Dawley (ZDSD) rat model of DKD. Renal cortical transcriptomic (RNA-sequencing) and urinary metabolomic (1H-NMR spectroscopy) responses were profiled and integrated. Transcripts were assigned to kidney cell types through in silico deconvolution in kidney single-nucleus RNA-sequencing and microdissected tubular epithelial cell proteomics datasets. Medication-specific transcriptomic responses following RYGB-FMRR were explored using a network pharmacology approach. Omic correlates of improvements in structural and ultrastructural indices of renal injury were defined using a molecular morphometric approach.\r\n\r\nRYGB-FMRR was superior to RYGB alone with respect to metabolic control, albuminuria, and histological and ultrastructural indices of glomerular injury. RYGB-FMRR reversed DKD-associated changes in mitochondrial morphology in the proximal tubule to a greater extent than RYGB. Attenuation of transcriptomic pathway level activation of pro-fibrotic responses was greater after RYGB-FMRR than RYGB. Fenofibrate was found to be the principal medication effector of gene expression changes following RYGB-FMRR, which led to the transcriptional induction of PPAR\u03b1-regulated genes that are predominantly expressed in the proximal tubule and which regulate peroxisomal and mitochondrial fatty acid oxidation (FAO). After omics integration, expression of these FAO transcripts positively correlated with urinary levels of PPAR\u03b1-regulated nicotinamide metabolites and negatively correlated with urinary tricarboxylic acid (TCA) cycle intermediates. Changes in FAO transcripts and nicotinamide and TCA cycle metabolites following RYGB-FMRR correlated strongly with improvements in glomerular and proximal tubular injury.\r\n\r\nIntegrative multi-omic analyses point to PPAR\u03b1-stimulated FAO in the proximal tubule as a dominant effector of treatment response to combined surgical and medical therapy in experimental DKD. Synergism between RYGB and pharmacological stimulation of FAO represents a promising combinatorial approach to the treatment of DKD in the setting of obesity.", "doi": "10.3389/fendo.2021.757228", "pmid": "35222262", "labels": {"Clinical Genomics Gothenburg": "Collaborative", "Clinical Genomics": "Collaborative", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8867227"}], "notes": [], "created": "2022-04-25T12:30:12.140Z", "modified": "2025-10-17T13:03:55.119Z"}, {"entity": "publication", "iuid": "e6cd9d7785c54dada0777d5e5f839bf9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e6cd9d7785c54dada0777d5e5f839bf9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e6cd9d7785c54dada0777d5e5f839bf9"}}, "title": "Anaplerotic flux into the Calvin-Benson cycle: hydrogen isotope evidence for in vivo occurrence in C3 metabolism.", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Augusti", "given": "Angela", "initials": "A", "orcid": "0000-0002-9591-693X", "researcher": {"href": "https://publications.scilifelab.se/researcher/02e12e062b23482993b5840a1ffe5ad2.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}], "type": "journal article", "published": "2022-01-12", "journal": {"title": "New Phytol.", "issn": "1469-8137", "issn-l": "0028-646X"}, "abstract": "As the central carbon uptake pathway in photosynthetic cells, the Calvin-Benson cycle is among the most important biochemical cycles for life on Earth. A carbon flux of anaplerotic origin (i.e. through the chloroplast-localized oxidative branch of the pentose phosphate pathway) into the Calvin-Benson cycle was proposed recently. Here, we measured intramolecular deuterium abundances in leaf starch of Helianthus annuus grown at varying ambient CO2 concentrations, Ca . Additionally, we modelled deuterium fractionations expected for the anaplerotic pathway and compared modelled with measured fractionations. We report deuterium fractionation signals at H1 and H2 of starch glucose. Below a Ca change point, these signals increase with decreasing Ca consistent with modelled fractionations by anaplerotic flux. Under standard conditions (Ca = 450 ppm corresponding to intercellular CO2 concentrations, Ci , of 328 ppm), we estimate negligible anaplerotic flux. At Ca = 180 ppm (Ci = 140 ppm), more than 10% of the glucose-6-phosphate entering the starch biosynthesis pathway is diverted into the anaplerotic pathway. In conclusion, we report evidence consistent with anaplerotic carbon flux into the Calvin-Benson cycle in vivo. We propose the flux may help to: maintain high levels of ribulose 1,5-bisphosphate under source-limited growth conditions to facilitate photorespiratory nitrogen assimilation required to build-up source strength; and counteract oxidative stress.", "doi": "10.1111/nph.17957", "pmid": "35020197", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2022-01-17T13:31:57.195Z", "modified": "2025-10-17T13:03:55.133Z"}, {"entity": "publication", "iuid": "65111ea54a4f4c98babd616dd66fd4d2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/65111ea54a4f4c98babd616dd66fd4d2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/65111ea54a4f4c98babd616dd66fd4d2"}}, "title": "Backbone chemical shift assignment and dynamics of the N-terminal domain of ClpB from Francisella tularensis type VI secretion system.", "authors": [{"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Alam", "given": "Athar", "initials": "A"}, {"family": "Sj\u00f6stedt", "given": "Anders", "initials": "A"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2022-01-05", "journal": {"title": "Biomol NMR Assign", "issn": "1874-270X", "issn-l": null}, "abstract": "The Hsp100 family member ClpB is a protein disaggregase which solubilizes and reactivates stress-induced protein aggregates in cooperation with the DnaK/Hsp70 chaperone system. In the pathogenic bacterium Francisella tularensis, ClpB is involved in type VI secretion system (T6SS) disassembly through depolymerization of the IglA-IglB sheath. This leads to recycling and reassembly of T6SS components and this process is essential for the virulence of the bacterium. Here we report the backbone chemical shift assignments and 15N relaxation-based backbone dynamics of the N-terminal substrate-binding domain of ClpB (1-156).", "doi": "10.1007/s12104-021-10062-3", "pmid": "34985724", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1007/s12104-021-10062-3"}], "notes": [], "created": "2022-01-10T12:24:47.827Z", "modified": "2025-10-17T13:03:55.156Z"}, {"entity": "publication", "iuid": "23e65abc66e64fc88e24b09b47f4deeb", "links": {"self": {"href": "https://publications.scilifelab.se/publication/23e65abc66e64fc88e24b09b47f4deeb.json"}, "display": {"href": "https://publications.scilifelab.se/publication/23e65abc66e64fc88e24b09b47f4deeb"}}, "title": "Exploiting low-grade waste heat to produce electricity through supercapacitor containing carbon electrodes and ionic liquid electrolytes", "authors": [{"family": "Haque", "given": "Mazharul", "initials": "M"}, {"family": "Abdurrokhman", "given": "Iqbaal", "initials": "I", "orcid": "0000-0001-9285-9311", "researcher": {"href": "https://publications.scilifelab.se/researcher/1482d4c05fe1463c8942606610eb415c.json"}}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Li", "given": "Qi", "initials": "Q"}, {"family": "Rajaras", "given": "Azega", "initials": "A"}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Lundgren", "given": "Per", "initials": "P"}, {"family": "Enoksson", "given": "Peter", "initials": "P"}], "type": "journal-article", "published": "2022-01-00", "journal": {"title": "Electrochimica Acta", "issn": "0013-4686", "volume": "403", "pages": "139640", "issn-l": null}, "abstract": null, "doi": "10.1016/j.electacta.2021.139640", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-04-25T12:26:18.168Z", "modified": "2025-10-17T13:03:55.166Z"}, {"entity": "publication", "iuid": "5dbdf73c5ea0481d95cf230afb1cd94b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5dbdf73c5ea0481d95cf230afb1cd94b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5dbdf73c5ea0481d95cf230afb1cd94b"}}, "title": "Metabolomics analysis of cerebrospinal fluid suggests citric acid cycle aberrations in bipolar disorder", "authors": [{"family": "Smedler", "given": "Erik", "initials": "E", "orcid": "0000-0003-4609-3620", "researcher": {"href": "https://publications.scilifelab.se/researcher/f8eecd2725ee4cbb8a5b83e6037ee747.json"}}, {"family": "Salehi", "given": "Alireza M", "initials": "AM"}, {"family": "Pelanis", "given": "Aurimantas", "initials": "A"}, {"family": "Andreazza", "given": "Ana", "initials": "A", "orcid": "0000-0002-4323-7273", "researcher": {"href": "https://publications.scilifelab.se/researcher/d905c6bf9d694245a3385dea881781d8.json"}}, {"family": "P\u00e5lsson", "given": "Erik", "initials": "E"}, {"family": "Sparding", "given": "Timea", "initials": "T"}, {"family": "Land\u00e9n", "given": "Mikael", "initials": "M"}], "type": "journal-article", "published": "2022-00-00", "journal": {"title": "Neuroscience Applied", "issn": "2772-4085", "volume": "1", "pages": "100108", "issn-l": null}, "abstract": null, "doi": "10.1016/j.nsa.2022.100108", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:03:17.355Z", "modified": "2025-10-17T13:03:55.181Z"}, {"entity": "publication", "iuid": "eb3be0a15d064de383b03989c990e03b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/eb3be0a15d064de383b03989c990e03b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/eb3be0a15d064de383b03989c990e03b"}}, "title": "Design of a green chemoenzymatic cascade for scalable synthesis of bio-based styrene alternatives", "authors": [{"family": "Petermeier", "given": "Philipp", "initials": "P", "orcid": "0000-0002-5007-9808", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8f117ca62e7490e99e0e43d13935068.json"}}, {"family": "Bittner", "given": "Jan Philipp", "initials": "JP", "orcid": "0000-0003-0933-3226", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eb9ebd6591f43659013c76ce28c4742.json"}}, {"family": "M\u00fcller", "given": "Simon", "initials": "S", "orcid": "0000-0003-1684-6994", "researcher": {"href": "https://publications.scilifelab.se/researcher/af69c8a1d863498da1a4901cb1f53af3.json"}}, {"family": "Bystr\u00f6m", "given": "Emil", "initials": "E"}, {"family": "Kara", "given": "Selin", "initials": "S", "orcid": "0000-0001-6754-2814", "researcher": {"href": "https://publications.scilifelab.se/researcher/a373f7f4e8af496caff4facbb89912db.json"}}], "type": "journal-article", "published": "2022-00-00", "journal": {"title": "Green Chem.", "issn": "1463-9262", "issn-l": null}, "abstract": null, "doi": "10.1039/d2gc01629j", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2022-08-31T14:03:27.075Z", "modified": "2025-10-17T13:03:55.208Z"}, {"entity": "publication", "iuid": "a465429afaaa458cb3351f814fc1ac69", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a465429afaaa458cb3351f814fc1ac69.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a465429afaaa458cb3351f814fc1ac69"}}, "title": "<i>In situ<\/i> monitoring of cellulose etherification in solution: probing the impact of solvent composition on the synthesis of 3-allyloxy-2-hydroxypropyl-cellulose in aqueous hydroxide systems", "authors": [{"family": "Naserifar", "given": "Shirin", "initials": "S", "orcid": "0000-0003-4111-2634", "researcher": {"href": "https://publications.scilifelab.se/researcher/1dfa0c9f5427472a93aaa16e2fe0346d.json"}}, {"family": "Kuijpers", "given": "Petrus F", "initials": "PF"}, {"family": "Wojno", "given": "Sylwia", "initials": "S"}, {"family": "K\u00e1d\u00e1r", "given": "Roland", "initials": "R", "orcid": "0000-0002-6255-4952", "researcher": {"href": "https://publications.scilifelab.se/researcher/54069eb3efa24d9aa2e5a5d9c8c09637.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal-article", "published": "2022-00-00", "journal": {"title": "Polym. Chem.", "issn": "1759-9954", "volume": "13", "issue": "28", "pages": "4111-4123", "issn-l": null}, "abstract": null, "doi": "10.1039/d2py00231k", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:11:21.593Z", "modified": "2025-10-17T13:03:55.220Z"}, {"entity": "publication", "iuid": "5fc6905e6f4249c1a04c4e11cce0d197", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5fc6905e6f4249c1a04c4e11cce0d197.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5fc6905e6f4249c1a04c4e11cce0d197"}}, "title": "Global CO2 fertilization of Sphagnum peat mosses via suppression of photorespiration during the twentieth century.", "authors": [{"family": "Serk", "given": "Henrik", "initials": "H"}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}, {"family": "Bohlin", "given": "Elisabet", "initials": "E"}, {"family": "Ehlers", "given": "Ina", "initials": "I"}, {"family": "Wieloch", "given": "Thomas", "initials": "T"}, {"family": "Olid", "given": "Carolina", "initials": "C"}, {"family": "Grover", "given": "Samantha", "initials": "S"}, {"family": "Kalbitz", "given": "Karsten", "initials": "K"}, {"family": "Limpens", "given": "Juul", "initials": "J"}, {"family": "Moore", "given": "Tim", "initials": "T"}, {"family": "M\u00fcnchberger", "given": "Wiebke", "initials": "W"}, {"family": "Talbot", "given": "Julie", "initials": "J"}, {"family": "Wang", "given": "Xianwei", "initials": "X"}, {"family": "Knorr", "given": "Klaus-Holger", "initials": "KH"}, {"family": "Pancotto", "given": "Ver\u00f3nica", "initials": "V"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal article", "published": "2021-12-31", "journal": {"title": "Sci Rep", "issn": "2045-2322", "volume": "11", "issue": "1", "pages": "24517", "issn-l": "2045-2322"}, "abstract": "Natural peatlands contribute significantly to global carbon sequestration and storage of biomass, most of which derives from Sphagnum peat mosses. Atmospheric CO2 levels have increased dramatically during the twentieth century, from 280 to > 400 ppm, which has affected plant carbon dynamics. Net carbon assimilation is strongly reduced by photorespiration, a process that depends on the CO2 to O2 ratio. Here we investigate the response of the photorespiration to photosynthesis ratio in Sphagnum mosses to recent CO2 increases by comparing deuterium isotopomers of historical and contemporary Sphagnum tissues collected from 36 peat cores from five continents. Rising CO2 levels generally suppressed photorespiration relative to photosynthesis but the magnitude of suppression depended on the current water table depth. By estimating the changes in water table depth, temperature, and precipitation during the twentieth century, we excluded potential effects of these climate parameters on the observed isotopomer responses. Further, we showed that the photorespiration to photosynthesis ratio varied between Sphagnum subgenera, indicating differences in their photosynthetic capacity. The global suppression of photorespiration in Sphagnum suggests an increased net primary production potential in response to the ongoing rise in atmospheric CO2, in particular for mire structures with intermediate water table depths.", "doi": "10.1038/s41598-021-02953-1", "pmid": "34972838", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1038/s41598-021-02953-1"}, {"db": "pmc", "key": "PMC8720097"}], "notes": [], "created": "2022-01-11T11:32:41.486Z", "modified": "2025-10-17T13:03:55.236Z"}, {"entity": "publication", "iuid": "a741590c88e24af8b81216a910a0d3ba", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a741590c88e24af8b81216a910a0d3ba.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a741590c88e24af8b81216a910a0d3ba"}}, "title": "Characterization of backbone dynamics using solution NMR spectroscopy to discern the functional plasticity of structurally analogous proteins.", "authors": [{"family": "Kawale", "given": "Ashish A", "initials": "AA"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}], "type": "journal article", "published": "2021-12-17", "journal": {"title": "STAR Protoc", "issn": "2666-1667", "volume": "2", "issue": "4", "pages": "100919", "issn-l": null}, "abstract": "The comprehensive delineation of inherent dynamic motions embedded in proteins, which can be crucial for their functional repertoire, is often essential yet remains poorly understood in the majority of cases. In this protocol, we outline detailed descriptions of the necessary steps for employing solution NMR spectroscopy for the in-depth amino acid level understanding of backbone dynamics of proteins. We describe the application of the protocol on the structurally analogous Tudor domains with disparate functionalities as a model system. For complete details on the use and execution of this protocol, please refer to Kawale and Burmann (2021).", "doi": "10.1016/j.xpro.2021.100919", "pmid": "34761231", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S2666-1667(21)00625-0"}, {"db": "pmc", "key": "PMC8567434"}], "notes": [], "created": "2021-12-08T15:51:03.016Z", "modified": "2025-10-17T13:03:55.254Z"}, {"entity": "publication", "iuid": "bbbef057569645bdafa2067f2ae47efc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bbbef057569645bdafa2067f2ae47efc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bbbef057569645bdafa2067f2ae47efc"}}, "title": "Structural basis of DegP protease temperature-dependent activation.", "authors": [{"family": "\u0160ulskis", "given": "Darius", "initials": "D", "orcid": "0000-0002-6925-4469", "researcher": {"href": "https://publications.scilifelab.se/researcher/0f96dc2852dc41dd93310a4e33d3c216.json"}}, {"family": "Thoma", "given": "Johannes", "initials": "J", "orcid": "0000-0003-3584-8274", "researcher": {"href": "https://publications.scilifelab.se/researcher/98d27ad4d2224fbaa840469f85a596e4.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}], "type": "journal article", "published": "2021-12-10", "journal": {"title": "Sci Adv", "issn": "2375-2548", "issn-l": "2375-2548", "volume": "7", "issue": "50", "pages": "eabj1816"}, "abstract": "Protein quality control is an essential cellular function mainly executed by a vast array of different proteases and molecular chaperones. One of the bacterial high temperature requirement A (HtrA) protein family members, the homo-oligomeric DegP protease, plays a crucial role in the Escherichia coli protein quality control machinery by removing unfolded proteins or preventing their aggregation and chaperoning them to their final folded state within the periplasm. DegP contains two regulatory PDZ domains, which play key roles in substrate recognition and in the transformation of DegP between inactive hexameric and proteolytic active cage-like structures. Here, we analyze the interaction and dynamics of the DegP PDZ domains underlying this transformation by high-resolution NMR spectroscopy complemented with biochemical cleavage assays. We identify an interdomain molecular lock, which controls the interactions between the two PDZ domains, regulated by fine-tuned temperature-dependent protein dynamics, and which is potentially conserved in proteins harboring tandem PDZ domains.", "doi": "10.1126/sciadv.abj1816", "pmid": "34878848", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8654288"}], "notes": [], "created": "2020-12-11T09:06:12.338Z", "modified": "2025-10-17T13:03:55.266Z"}, {"entity": "publication", "iuid": "5401ceb82e79439aa729dab0a570ec33", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5401ceb82e79439aa729dab0a570ec33.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5401ceb82e79439aa729dab0a570ec33"}}, "title": "Plasma Metabolite Markers of Parkinson\u2019s Disease and Atypical Parkinsonism", "authors": [{"family": "Pathan", "given": "Meerakhan", "initials": "M"}, {"family": "Wu", "given": "Junfang", "initials": "J"}, {"family": "Lakso", "given": "Hans \u00c5ke", "initials": "H\u00c5"}, {"family": "Forsgren", "given": "Lars", "initials": "L"}, {"family": "\u00d6hman", "given": "Anders", "initials": "A"}], "type": "journal-article", "published": "2021-12-09", "journal": {"title": "Metabolites", "issn": "2218-1989", "volume": "11", "issue": "12", "pages": "860", "issn-l": null}, "abstract": "Differentiating between Parkinson's disease (PD) and the atypical Parkinsonian disorders of multiple system atrophy (MSA) and progressive supranuclear palsy (PSP) is difficult clinically due to overlapping symptomatology, especially at early disease stages. Consequently, there is a need to identify metabolic markers for these diseases and to develop them into viable biomarkers. In the present investigation, solution nuclear magnetic resonance and mass spectrometry metabolomics were used to quantitatively characterize the plasma metabolomes (a total of 167 metabolites) of a cohort of 94 individuals comprising 34 PD, 12 MSA, and 17 PSP patients, as well as 31 control subjects. The distinct and statistically significant differences observed in the metabolite concentrations of the different disease and control groups enabled the identification of potential plasma metabolite markers of each disorder and enabled the differentiation between the disorders. These group-specific differences further implicate disturbances in specific metabolic pathways. The two metabolites, formic acid and succinate, were altered similarly in all three disease groups when compared to the control group, where a reduced level of formic acid suggested an effect on pyruvate metabolism, methane metabolism, and/or the kynurenine pathway, and an increased succinate level suggested an effect on the citric acid cycle and mitochondrial dysfunction.", "doi": "10.3390/metabo11120860", "pmid": "34940618", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "metabo11120860"}, {"db": "pmc", "key": "PMC8706715"}], "notes": [], "created": "2021-12-16T16:22:40.057Z", "modified": "2025-10-17T13:03:55.283Z"}, {"entity": "publication", "iuid": "f80e1285b68f47c18efbc1e418f337a7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f80e1285b68f47c18efbc1e418f337a7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f80e1285b68f47c18efbc1e418f337a7"}}, "title": "Clustered sparsity and Poisson-gap sampling.", "authors": [{"family": "Kasprzak", "given": "Pawe\u0142", "initials": "P"}, {"family": "Urba\u0144czyk", "given": "Mateusz", "initials": "M"}, {"family": "Kazimierczuk", "given": "Krzysztof", "initials": "K", "orcid": "0000-0001-9585-1737", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad35e5f050384e6c94bc2d06066a1cf6.json"}}], "type": "journal article", "published": "2021-12-00", "journal": {"title": "J. Biomol. NMR", "issn": "1573-5001", "volume": "75", "issue": "10-12", "pages": "401-416", "issn-l": "0925-2738"}, "abstract": "Non-uniform sampling (NUS) is a popular way of reducing the amount of time taken by multidimensional NMR experiments. Among the various non-uniform sampling schemes that exist, the Poisson-gap (PG) schedules are particularly popular, especially when combined with compressed-sensing (CS) reconstruction of missing data points. However, the use of PG is based mainly on practical experience and has not, as yet, been explained in terms of CS theory. Moreover, an apparent contradiction exists between the reported effectiveness of PG and CS theory, which states that a \"flat\" pseudo-random generator is the best way to generate sampling schedules in order to reconstruct sparse spectra. In this paper we explain how, and in what situations, PG reveals its superior features in NMR spectroscopy. We support our theoretical considerations with simulations and analyses of experimental data from the Biological Magnetic Resonance Bank (BMRB). Our analyses reveal a previously unnoticed feature of many NMR spectra that explains the success of \"blue-noise\" schedules, such as PG. We call this feature \"clustered sparsity\". This refers to the fact that the peaks in NMR spectra are not just sparse but often form clusters in the indirect dimension, and PG is particularly suited to deal with such situations. Additionally, we discuss why denser sampling in the initial and final parts of the clustered signal may be useful.", "doi": "10.1007/s10858-021-00385-7", "pmid": "34739685", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1007/s10858-021-00385-7"}], "notes": [], "created": "2021-12-08T15:51:43.736Z", "modified": "2025-10-17T13:03:55.293Z"}, {"entity": "publication", "iuid": "8d9cb8257f6340f5889445ada9c7c61f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8d9cb8257f6340f5889445ada9c7c61f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8d9cb8257f6340f5889445ada9c7c61f"}}, "title": "Aqueous N,N-dimethylmorpholinium hydroxide as a novel solvent for cellulose", "authors": [{"family": "Naserifar", "given": "Shirin", "initials": "S"}, {"family": "Swensson", "given": "Beatrice", "initials": "B"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal-article", "published": "2021-12-00", "journal": {"title": "European Polymer Journal", "issn": "0014-3057", "volume": "161", "pages": "110822", "issn-l": null}, "abstract": null, "doi": "10.1016/j.eurpolymj.2021.110822", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:48:25.563Z", "modified": "2025-10-17T13:03:55.303Z"}, {"entity": "publication", "iuid": "d4a2b1b08a1e4b90a76b22b853a97fdd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d4a2b1b08a1e4b90a76b22b853a97fdd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d4a2b1b08a1e4b90a76b22b853a97fdd"}}, "title": "Altered ceramide metabolism is a feature in the extracellular vesicle-mediated spread of alpha-synuclein in Lewy body disorders.", "authors": [{"family": "Kurzawa-Akanbi", "given": "Marzena", "initials": "M", "orcid": "0000-0002-2482-2741", "researcher": {"href": "https://publications.scilifelab.se/researcher/958a4b6f2e9242f0a2df64b332c60865.json"}}, {"family": "Tammireddy", "given": "Seshu", "initials": "S"}, {"family": "Fabrik", "given": "Ivo", "initials": "I"}, {"family": "Gliaudelyt\u0117", "given": "Lina", "initials": "L"}, {"family": "Doherty", "given": "Mary K", "initials": "MK"}, {"family": "Heap", "given": "Rachel", "initials": "R"}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}, {"family": "Trost", "given": "Matthias", "initials": "M"}, {"family": "Lucocq", "given": "John M", "initials": "JM"}, {"family": "Gherman", "given": "Anda V", "initials": "AV"}, {"family": "Fairfoul", "given": "Graham", "initials": "G"}, {"family": "Singh", "given": "Preeti", "initials": "P"}, {"family": "Burt\u00e9", "given": "Florence", "initials": "F"}, {"family": "Green", "given": "Alison", "initials": "A"}, {"family": "McKeith", "given": "Ian G", "initials": "IG"}, {"family": "H\u00e4rtlova", "given": "Anetta", "initials": "A"}, {"family": "Whitfield", "given": "Phillip D", "initials": "PD"}, {"family": "Morris", "given": "Christopher M", "initials": "CM"}], "type": "journal article", "published": "2021-12-00", "journal": {"title": "Acta Neuropathol.", "issn": "1432-0533", "volume": "142", "issue": "6", "pages": "961-984", "issn-l": "0001-6322"}, "abstract": "Mutations in glucocerebrosidase (GBA) are the most prevalent genetic risk factor for Lewy body disorders (LBD)-collectively Parkinson's disease, Parkinson's disease dementia and dementia with Lewy bodies. Despite this genetic association, it remains unclear how GBA mutations increase susceptibility to develop LBD. We investigated relationships between LBD-specific glucocerebrosidase deficits, GBA-related pathways, and \u03b1-synuclein levels in brain tissue from LBD and controls, with and without GBA mutations. We show that LBD is characterised by altered sphingolipid metabolism with prominent elevation of ceramide species, regardless of GBA mutations. Since extracellular vesicles (EV) could be involved in LBD pathogenesis by spreading disease-linked lipids and proteins, we investigated EV derived from post-mortem cerebrospinal fluid (CSF) and brain tissue from GBA mutation carriers and non-carriers. EV purified from LBD CSF and frontal cortex were heavily loaded with ceramides and neurodegeneration-linked proteins including alpha-synuclein and tau. Our in vitro studies demonstrate that LBD EV constitute a \"pathological package\" capable of inducing aggregation of wild-type alpha-synuclein, mediated through a combination of alpha-synuclein-ceramide interaction and the presence of pathological forms of alpha-synuclein. Together, our findings indicate that abnormalities in ceramide metabolism are a feature of LBD, constituting a promising source of biomarkers, and that GBA mutations likely accelerate the pathological process occurring in sporadic LBD through endolysosomal deficiency.", "doi": "10.1007/s00401-021-02367-3", "pmid": "34514546", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1007/s00401-021-02367-3"}, {"db": "pmc", "key": "PMC8568874"}], "notes": [], "created": "2021-12-08T15:50:34.579Z", "modified": "2025-10-17T13:03:55.314Z"}, {"entity": "publication", "iuid": "707f5e508c434c7a9243a9968c9a6bdb", "links": {"self": {"href": "https://publications.scilifelab.se/publication/707f5e508c434c7a9243a9968c9a6bdb.json"}, "display": {"href": "https://publications.scilifelab.se/publication/707f5e508c434c7a9243a9968c9a6bdb"}}, "title": "Tracking the ATP-binding response in adenylate kinase in real time.", "authors": [{"family": "Or\u00e4dd", "given": "Fredrik", "initials": "F", "orcid": "0000-0002-0706-7414", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d66f5bb420b4e3c8d706350f86b38ff.json"}}, {"family": "Ravishankar", "given": "Harsha", "initials": "H", "orcid": "0000-0002-8795-6309", "researcher": {"href": "https://publications.scilifelab.se/researcher/4594172ba2a44b7da58137b052922ee0.json"}}, {"family": "Goodman", "given": "Jack", "initials": "J"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Backman", "given": "Lars", "initials": "L", "orcid": "0000-0003-3044-1256", "researcher": {"href": "https://publications.scilifelab.se/researcher/99a60ee46b814b5a822c9c93e46ffe42.json"}}, {"family": "Duelli", "given": "Annette", "initials": "A"}, {"family": "Nors Pedersen", "given": "Martin", "initials": "M"}, {"family": "Levantino", "given": "Matteo", "initials": "M", "orcid": "0000-0002-1224-4809", "researcher": {"href": "https://publications.scilifelab.se/researcher/1fe97c47f66247d88ae00cfe6edde53e.json"}}, {"family": "Wulff", "given": "Michael", "initials": "M", "orcid": "0000-0003-3784-9019", "researcher": {"href": "https://publications.scilifelab.se/researcher/1116a777db76465f829a73d6e76dc268.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}, {"family": "Andersson", "given": "Magnus", "initials": "M", "orcid": "0000-0002-3364-6647", "researcher": {"href": "https://publications.scilifelab.se/researcher/08ef723036544a65806f0c46d5b44f61.json"}}], "type": "journal article", "published": "2021-11-19", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "7", "issue": "47", "pages": "eabi5514", "issn-l": "2375-2548"}, "abstract": "[Figure: see text].", "doi": "10.1126/sciadv.abi5514", "pmid": "34788091", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8597995"}], "notes": [], "created": "2021-12-05T14:24:29.343Z", "modified": "2025-10-17T13:03:55.324Z"}, {"entity": "publication", "iuid": "3e77dea5714e4be39ab2b921526f681e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3e77dea5714e4be39ab2b921526f681e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3e77dea5714e4be39ab2b921526f681e"}}, "title": "Exciton Delocalization Counteracts the Energy Gap: A New Pathway toward NIR-Emissive Dyes.", "authors": [{"family": "Cravcenco", "given": "Alexei", "initials": "A"}, {"family": "Yu", "given": "Yi", "initials": "Y"}, {"family": "Edhborg", "given": "Fredrik", "initials": "F", "orcid": "0000-0001-5168-2935", "researcher": {"href": "https://publications.scilifelab.se/researcher/280dda1efaaf49c2a9291b4268d42b11.json"}}, {"family": "Goebel", "given": "Jonas F", "initials": "JF"}, {"family": "Takacs", "given": "Zoltan", "initials": "Z"}, {"family": "Yang", "given": "Yizhou", "initials": "Y"}, {"family": "Albinsson", "given": "Bo", "initials": "B", "orcid": "0000-0002-5991-7863", "researcher": {"href": "https://publications.scilifelab.se/researcher/373f9b13c3cf4e05978f223218a388fa.json"}}, {"family": "B\u00f6rjesson", "given": "Karl", "initials": "K", "orcid": "0000-0001-8533-201X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc22ad4eb905493e9ae51616b197edd4.json"}}], "type": "journal article", "published": "2021-11-17", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "143", "issue": "45", "pages": "19232-19239", "issn-l": "0002-7863"}, "abstract": "Exciton coupling between the transition dipole moments of ordered dyes in supramolecular assemblies, so-called J/H-aggregates, leads to shifted electronic transitions. This can lower the excited state energy, allowing for emission well into the near-infrared regime. However, as we show here, it is not only the excited state energy modifications that J-aggregates can provide. A bay-alkylated quaterrylene was synthesized, which was found to form J-aggregates in 1,1,2,2-tetrachloroethane. A combination of superradiance and a decreased nonradiative relaxation rate made the J-aggregate four times more emissive than the monomeric counterpart. A reduced nonradiative relaxation rate is a nonintuitive consequence following the 180 nm (3300 cm-1) red-shift of the J-aggregate in comparison to the monomeric absorption. However, the energy gap law, which is commonly invoked to rationalize increased nonradiative relaxation rates with increasing emission wavelength, also contains a reorganization energy term. The reorganization energy is highly suppressed in J-aggregates due to exciton delocalization, and the framework of the energy gap law could therefore reproduce our experimental observations. J-Aggregates can thus circumvent the common belief that lowering the excited state energies results in large nonradiative relaxation rates and are thus a pathway toward highly emissive organic dyes in the NIR regime.", "doi": "10.1021/jacs.1c10654", "pmid": "34748317", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC8603381"}], "notes": [], "created": "2021-12-08T15:57:01.233Z", "modified": "2025-10-17T13:03:55.337Z"}, {"entity": "publication", "iuid": "abe046409aa1406d95752c5b9d48f195", "links": {"self": {"href": "https://publications.scilifelab.se/publication/abe046409aa1406d95752c5b9d48f195.json"}, "display": {"href": "https://publications.scilifelab.se/publication/abe046409aa1406d95752c5b9d48f195"}}, "title": "Towards understanding kraft lignin depolymerisation under hydrothermal conditions", "authors": [{"family": "Ahlbom", "given": "Anders", "initials": "A", "orcid": "0000-0002-5055-041X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e203383a51904b50ae95b804a1e569e8.json"}}, {"family": "Maschietti", "given": "Marco", "initials": "M"}, {"family": "Nielsen", "given": "Rudi", "initials": "R"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2021-11-15", "journal": {"issn": "0018-3830", "volume": "0", "issue": "0", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2021-0121", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:53:39.575Z", "modified": "2025-10-17T13:03:55.352Z"}, {"entity": "publication", "iuid": "3aef150080aa449089f319a20bcc1c64", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3aef150080aa449089f319a20bcc1c64.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3aef150080aa449089f319a20bcc1c64"}}, "title": "Inherent backbone dynamics fine-tune the functional plasticity of Tudor domains.", "authors": [{"family": "Kawale", "given": "Ashish A", "initials": "AA"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}], "type": "journal article", "published": "2021-11-04", "journal": {"title": "Structure", "issn": "1878-4186", "volume": "29", "issue": "11", "pages": "1253-1265.e4", "issn-l": "0969-2126"}, "abstract": "Tudor domains are crucial for mediating a diversity of protein-protein or protein-DNA interactions involved in nucleic acid metabolism. Using solution NMR spectroscopy, we assess the comprehensive understanding of the dynamical properties of the respective Tudor domains from four different bacterial (Escherichia coli) proteins UvrD, Mfd, RfaH, and NusG involved in different aspects of bacterial transcription regulation and associated processes. These proteins are benchmarked to the canonical Tudor domain fold from the human SMN protein. The detailed analysis of protein backbone dynamics and subsequent analysis by the Lipari-Szabo model-free approach revealed subtle differences in motions of the amide-bond vector on both pico- to nanosecond and micro- to millisecond timescales. On these timescales, our comparative approach reveals the usefulness of discrete amplitudes of dynamics to discern the different functionalities for Tudor domains exhibiting promiscuous binding, including the metamorphic Tudor domain included in the study.", "doi": "10.1016/j.str.2021.06.007", "pmid": "34197736", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0969-2126(21)00211-2"}], "notes": [], "created": "2021-12-08T15:51:13.350Z", "modified": "2025-10-17T13:03:55.365Z"}, {"entity": "publication", "iuid": "a99daae53bd54387a514643b88a96846", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a99daae53bd54387a514643b88a96846.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a99daae53bd54387a514643b88a96846"}}, "title": "Carbon flux around leaf-cytosolic glyceraldehyde-3-phosphate dehydrogenase introduces a 13C signal in plant glucose.", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Werner", "given": "Roland Anton", "initials": "RA"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal article", "published": "2021-10-26", "journal": {"title": "J. Exp. Bot.", "issn": "1460-2431", "volume": "72", "issue": "20", "pages": "7136-7144", "issn-l": "0022-0957"}, "abstract": "Within the plant and Earth sciences, stable isotope analysis is a versatile tool conveying information (inter alia) about plant physiological and paleoclimate variability across scales. Here, we identify a 13C signal (i.e. systematic 13C/12C variation) at tree-ring glucose C-4 and report an experimentally testable theory on its origin. We propose the signal is introduced by glyceraldehyde-3-phosphate dehydrogenases in the cytosol of leaves. It conveys two kinds of (potentially convoluted) information: (i) commitment of glyceraldehyde 3-phosphate to 3-phosphoglycerate versus fructose 1,6-bisphosphate metabolism; and (ii) the contribution of non-phosphorylating versus phosphorylating glyceraldehyde-3-phosphate dehydrogenase to catalysing the glyceraldehyde 3-phosphate to 3-phosphoglycerate forward reaction of glycolysis. The theory is supported by 13C fractionation modelling. Modelling results provide the first evidence in support of the cytosolic oxidation-reduction (COR) cycle, a carbon-neutral mechanism supplying NADPH at the expense of ATP and NADH, which may help to maintain leaf-cytosolic redox balances. In line with expectations related to COR cycling, we found a positive correlation between air vapour pressure deficit and 13C discrimination at glucose C-4. Overall, 13C-4 signal analysis may enable an improved understanding of leaf carbon and energy metabolism.", "doi": "10.1093/jxb/erab316", "pmid": "34223885", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "6315293"}, {"db": "pmc", "key": "PMC8547152"}], "notes": [], "created": "2021-12-05T14:23:28.515Z", "modified": "2025-10-17T13:03:55.409Z"}, {"entity": "publication", "iuid": "77ec4343e81c4bb68aa465ead425bf05", "links": {"self": {"href": "https://publications.scilifelab.se/publication/77ec4343e81c4bb68aa465ead425bf05.json"}, "display": {"href": "https://publications.scilifelab.se/publication/77ec4343e81c4bb68aa465ead425bf05"}}, "title": "Unambiguous Tracking of Protein Phosphorylation by Fast High-Resolution FOSY NMR*.", "authors": [{"family": "Lesovoy", "given": "Dmitry M", "initials": "DM", "orcid": "0000-0002-9130-715X", "researcher": {"href": "https://publications.scilifelab.se/researcher/2e31406b34f542d9969a828f705fa6e6.json"}}, {"family": "Georgoulia", "given": "Panagiota S", "initials": "PS", "orcid": "0000-0003-4573-8052", "researcher": {"href": "https://publications.scilifelab.se/researcher/419e2b2c66404881b3e7a51dbd47fcdb.json"}}, {"family": "Diercks", "given": "Tammo", "initials": "T", "orcid": "0000-0002-5200-0905", "researcher": {"href": "https://publications.scilifelab.se/researcher/f393c6609cf54b048585e7e11599df84.json"}}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I", "orcid": "0000-0001-8873-8381", "researcher": {"href": "https://publications.scilifelab.se/researcher/b8f4fca92f6143aea4378e5e081339ca.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}, {"family": "Bocharov", "given": "Eduard V", "initials": "EV", "orcid": "0000-0002-3635-1609", "researcher": {"href": "https://publications.scilifelab.se/researcher/8bd226b1e4f04add992f2791b1735202.json"}}, {"family": "Bermel", "given": "Wolfgang", "initials": "W"}, {"family": "Orekhov", "given": "Vladislav Y", "initials": "VY", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal article", "published": "2021-10-25", "journal": {"title": "Angew. Chem. Int. Ed. Engl.", "issn": "1521-3773", "volume": "60", "issue": "44", "pages": "23540-23544", "issn-l": "1433-7851"}, "abstract": "Dysregulation of post-translational modifications (PTMs) like phosphorylation is often involved in disease. NMR may elucidate exact loci and time courses of PTMs at atomic resolution and near-physiological conditions but requires signal assignment to individual atoms. Conventional NMR methods for this base on tedious global signal assignment that may often fail, as for large intrinsically disordered proteins (IDPs). We present a sensitive, robust alternative to rapidly obtain only the local assignment near affected signals, based on FOcused SpectroscopY (FOSY) experiments using selective polarisation transfer (SPT). We prove its efficiency by identifying two phosphorylation sites of glycogen synthase kinase 3 beta (GSK3\u03b2) in human Tau40, an IDP of 441 residues, where the extreme spectral dispersion in FOSY revealed unprimed phosphorylation also of Ser409. FOSY may broadly benefit NMR studies of PTMs and other hotspots in IDPs, including sites involved in molecular interactions.", "doi": "10.1002/anie.202102758", "pmid": "34143912", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-07-02T14:10:53.289Z", "modified": "2025-10-17T13:03:55.426Z"}, {"entity": "publication", "iuid": "6f0c638700684a359043e486279bd99f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6f0c638700684a359043e486279bd99f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6f0c638700684a359043e486279bd99f"}}, "title": "Direct Evidence for Reaction between Cellulose and CO<sub>2<\/sub> from Nuclear Magnetic Resonance", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Lund", "given": "Mikael", "initials": "M", "orcid": "0000-0001-8178-8175", "researcher": {"href": "https://publications.scilifelab.se/researcher/568751510bd542ddae6e6d51eada218a.json"}}, {"family": "Bialik", "given": "Erik", "initials": "E", "orcid": "0000-0003-1151-4528", "researcher": {"href": "https://publications.scilifelab.se/researcher/fed9091159ab4a41b8b2347f4a242844.json"}}], "type": "journal-article", "published": "2021-10-25", "journal": {"title": "ACS Sustainable Chem. Eng.", "issn": "2168-0485", "volume": "9", "issue": "42", "pages": "14006-14011", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.1c05863", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:17:41.593Z", "modified": "2025-10-17T13:03:55.463Z"}, {"entity": "publication", "iuid": "9efef4aaf2ad499fb1c90d0e6b5cec21", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9efef4aaf2ad499fb1c90d0e6b5cec21.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9efef4aaf2ad499fb1c90d0e6b5cec21"}}, "title": "Changes in serum and urinary metabolomic profile after a dietary intervention in patients with irritable bowel syndrome.", "authors": [{"family": "Nybacka", "given": "Sanna", "initials": "S", "orcid": "0000-0001-9299-1929", "researcher": {"href": "https://publications.scilifelab.se/researcher/eeb477504ad341449ae2a0c643557641.json"}}, {"family": "Simr\u00e9n", "given": "Magnus", "initials": "M"}, {"family": "St\u00f6rsrud", "given": "Stine", "initials": "S"}, {"family": "T\u00f6rnblom", "given": "Hans", "initials": "H"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}], "type": "clinical trial", "published": "2021-10-11", "journal": {"title": "PLoS ONE", "issn": "1932-6203", "volume": "16", "issue": "10", "pages": "e0257331", "issn-l": "1932-6203"}, "abstract": "Irritable bowel syndrome (IBS) is a multi-faceted gastrointestinal disorder where food intake often triggers symptoms. Metabolomics may provide mechanistical insights to why responses to dietary modifications are diverse.\n\nThis study aimed to identify metabolite patterns related to dietary intake in patients with IBS, and to identify metabolites driving the separation between responders and non-responders to treatment.\n\nParticipants were randomized to a low fermentable oligo-, di-, monosaccharide and polyol (FODMAP) diet (LFD) or traditional IBS diet (TID) for four weeks. Fasting serum and urine samples pre- and post-intervention were analyzed using 1H nuclear magnetic resonance (NMR) metabolomics. Response to treatment was defined as a reduction in IBS severity scoring system (IBS-SSS) \u226550.\n\nTwenty-five individuals in the LFD (13 responders) and 28 in the TID (14 responders) were included in these post hoc analyses. In endpoint samples, significant decreases in polyols and glucose were seen in the LFD. Post-intervention samples revealed that LFD responders had significantly increased levels of 2-hydroxybuturate and decreased levels of glucose and pantothenic acid compared to non-responders. For the TID, only weak multivariate models were identified and a larger diversity in metabolite response compared to the LFD were noted.\n\nIn this study, metabolite patterns between individuals who responded well to an LFD compared to non-responders could be distinguished. This provides new hypotheses for mechanistic actions related to response to dietary modifications, but the results need to be validated in larger cohorts.\n\nThis trial was registered at www.clinicaltrials.gov, registry number NCT02107625.", "doi": "10.1371/journal.pone.0257331", "pmid": "34634050", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "PONE-D-21-05482"}, {"db": "pmc", "key": "PMC8504738"}, {"db": "ClinicalTrials.gov", "key": "NCT02107625"}], "notes": [], "created": "2021-12-08T15:48:07.187Z", "modified": "2025-10-17T13:03:55.476Z"}, {"entity": "publication", "iuid": "63e323a504c54be9bcea6efbf8b00104", "links": {"self": {"href": "https://publications.scilifelab.se/publication/63e323a504c54be9bcea6efbf8b00104.json"}, "display": {"href": "https://publications.scilifelab.se/publication/63e323a504c54be9bcea6efbf8b00104"}}, "title": "The effect of sulfate half-ester groups on cellulose nanocrystal periodate oxidation", "authors": [{"family": "Ll\u00e0cer Navarro", "given": "Sa\u00fcl", "initials": "S"}, {"family": "Nakayama", "given": "Koyuru", "initials": "K"}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}, {"family": "Str\u00f6m", "given": "Anna", "initials": "A"}, {"family": "Nypel\u00f6", "given": "Tiina", "initials": "T", "orcid": "0000-0003-0158-467X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e03beb50539044c6971cda8b251c64d1.json"}}], "type": "journal-article", "published": "2021-10-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "28", "issue": "15", "pages": "9633-9644", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-021-04115-y", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:50:00.363Z", "modified": "2025-10-17T13:03:55.525Z"}, {"entity": "publication", "iuid": "fc60bdbf7e744cb7a333faf3c8d74aa7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fc60bdbf7e744cb7a333faf3c8d74aa7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fc60bdbf7e744cb7a333faf3c8d74aa7"}}, "title": "Milligram scale expression, refolding, and purification of Bombyx mori cocoonase using a recombinant E. coli system.", "authors": [{"family": "Phoeurk", "given": "Chanrith", "initials": "C"}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "research support, non-u.s. gov't", "published": "2021-10-00", "journal": {"title": "Protein Expression and Purification", "issn": "1096-0279", "volume": "186", "pages": "105919", "issn-l": "1046-5928"}, "abstract": "Silk is one of the most versatile biomaterials with signature properties of outstanding mechanical strength and flexibility. A potential avenue for developing more environmentally friendly silk production is to make use of the silk moth (Bombyx mori) cocoonase, this will at the same time increase the possibility for using the byproduct, sericin, as a raw material for other applications. Cocoonase is a serine protease utilized by the silk moth to soften the cocoon to enable its escape after completed metamorphosis. Cocoonase selectively degrades the glue protein of the cocoon, sericin, without affecting the silk-fiber made of the protein fibroin. Cocoonase can be recombinantly produced in E. coli, however, it is exclusively found as insoluble inclusion bodies. To solve this problem and to be able to utilize the benefits associated with an E. coli based expression system, we have developed a protocol that enables the production of soluble and functional protease in the milligram/liter scale. The core of the protocol is refolding of the protein in a buffer with a redox potential that is optimized for formation of native and intramolecular di-sulfide bridges. The redox potential was balanced with defined concentrations of reduced and oxidized glutathione. This E.coli based production protocol will, in addition to structure determination, also enable modification of cocoonase both in terms of catalytic function and stability. These factors will be valuable components in the development of alternate silk production methodology.", "doi": "10.1016/j.pep.2021.105919", "pmid": "34044132", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S1046-5928(21)00102-9"}], "notes": [], "created": "2021-12-05T14:24:33.966Z", "modified": "2025-10-17T13:03:55.552Z"}, {"entity": "publication", "iuid": "25cc25920817401d9ee280754cef42da", "links": {"self": {"href": "https://publications.scilifelab.se/publication/25cc25920817401d9ee280754cef42da.json"}, "display": {"href": "https://publications.scilifelab.se/publication/25cc25920817401d9ee280754cef42da"}}, "title": "Glycemic Control and Metabolic Adaptation in Response to High-Fat versus High-Carbohydrate Diets-Data from a Randomized Cross-Over Study in Healthy Subjects.", "authors": [{"family": "Wallenius", "given": "Ville", "initials": "V", "orcid": "0000-0001-8668-3196", "researcher": {"href": "https://publications.scilifelab.se/researcher/e728cf3f550046a590066de0e0cd47aa.json"}}, {"family": "Elebring", "given": "Erik", "initials": "E"}, {"family": "Casselbrant", "given": "Anna", "initials": "A", "orcid": "0000-0001-7514-7435", "researcher": {"href": "https://publications.scilifelab.se/researcher/994b2b65cd154b359f5228eb0c69828b.json"}}, {"family": "Laurenius", "given": "Anna", "initials": "A", "orcid": "0000-0002-9150-1876", "researcher": {"href": "https://publications.scilifelab.se/researcher/26456e3b48e648749dd6353200c225bf.json"}}, {"family": "le Roux", "given": "Carel W", "initials": "CW"}, {"family": "Docherty", "given": "Neil G", "initials": "NG"}, {"family": "Bi\u00f6rserud", "given": "Christina", "initials": "C"}, {"family": "Bj\u00f6rnfot", "given": "Niclas", "initials": "N"}, {"family": "Engstr\u00f6m", "given": "My", "initials": "M", "orcid": "0000-0002-4616-468X", "researcher": {"href": "https://publications.scilifelab.se/researcher/3157542f861e40ba87731e9dd112be04.json"}}, {"family": "Marschall", "given": "Hanns-Ulrich", "initials": "HU", "orcid": "0000-0001-7347-3085", "researcher": {"href": "https://publications.scilifelab.se/researcher/82b16fa78a994d12bd49ed280012893c.json"}}, {"family": "F\u00e4ndriks", "given": "Lars", "initials": "L", "orcid": "0000-0003-0736-3034", "researcher": {"href": "https://publications.scilifelab.se/researcher/32daf05ef1f541cbbdf0b4de2fbd142e.json"}}], "type": "journal article", "published": "2021-09-23", "journal": {"title": "Nutrients", "issn": "2072-6643", "volume": "13", "issue": "10", "issn-l": "2072-6643"}, "abstract": "Granular study of metabolic responses to alterations in the ratio of dietary macro-nutrients can enhance our understanding of how dietary modifications influence patients with impaired glycemic control. In order to study the effect of diets enriched in fat or carbohydrates, fifteen healthy, normal-weight volunteers received, in a cross-over design, and in a randomized unblinded order, two weeks of an iso-caloric high-fat diet (HFD: 60E% from fat) and a high-carbohydrate diet (HCD: 60E% from carbohydrates). A mixed meal test (MMT) was performed at the end of each dietary period to examine glucose clearance kinetics and insulin and incretin hormone levels, as well as plasma metabolomic profiles. The MMT induced almost identical glycemia and insulinemia following the HFD or HCD. GLP-1 levels were higher after the HFD vs. HCD, whereas GIP did not differ. The HFD, compared to the HCD, increased the levels of several metabolomic markers of risk for the development of insulin resistance, e.g., branched-chain amino acid (valine and leucine), creatine and \u03b1-hydroxybutyric acid levels. In normal-weight, healthy volunteers, two weeks of the HFD vs. HCD showed similar profiles of meal-induced glycemia and insulinemia. Despite this, the HFD showed a metabolomic pattern implying a risk for a metabolic shift towards impaired insulin sensitivity in the long run.", "doi": "10.3390/nu13103322", "pmid": "34684324", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "nu13103322"}, {"db": "pmc", "key": "PMC8538379"}], "notes": [], "created": "2021-12-08T15:46:09.857Z", "modified": "2025-10-17T13:03:55.570Z"}, {"entity": "publication", "iuid": "d8b517fff3f84e26bdad70bdf1326392", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d8b517fff3f84e26bdad70bdf1326392.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d8b517fff3f84e26bdad70bdf1326392"}}, "title": "Impact of Different Synthesis Methods on the Low-Temperature Deactivation of Cu/SAPO-34 for NH3-SCR Reaction", "authors": [{"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Wang", "given": "Aiyong", "initials": "A"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Ahari", "given": "Homayoun", "initials": "H"}, {"family": "Shost", "given": "Mark", "initials": "M"}, {"family": "Zammit", "given": "Michael", "initials": "M"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2021-09-00", "journal": {"title": "Emiss. Control Sci. Technol.", "issn": "2199-3629", "volume": "7", "issue": "3", "pages": "198-209", "issn-l": null}, "abstract": null, "doi": "10.1007/s40825-020-00182-y", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:44:54.872Z", "modified": "2025-10-17T13:03:55.580Z"}, {"entity": "publication", "iuid": "9ae73c261315434aa1e74f84245a6ad2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9ae73c261315434aa1e74f84245a6ad2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9ae73c261315434aa1e74f84245a6ad2"}}, "title": "A novel silver(I) di-iso-butyldithiocarbamate: Unusually complicated 1-D polymeric structure, multiple ligand-supported Ag\u2013Ag interactions and its capability to bind gold(III). Preparation, structural organisation and (13C, 15N) CP-MAS NMR of [Ag6(S2CNiBu2)6] and [Au(S2CNiBu2)2][AgCl2]", "authors": [{"family": "Korneeva", "given": "Eugenia V", "initials": "EV"}, {"family": "Smolentsev", "given": "Anton I", "initials": "AI"}, {"family": "Antzutkin", "given": "Oleg N", "initials": "ON"}, {"family": "Ivanov", "given": "Alexander V", "initials": "AV"}], "type": "journal-article", "published": "2021-09-00", "journal": {"title": "Inorganica Chimica Acta", "issn": "0020-1693", "volume": "525", "pages": "120383", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ica.2021.120383", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:15:41.910Z", "modified": "2025-10-17T13:03:55.590Z"}, {"entity": "publication", "iuid": "dbba03a56cad44ceae40c6a8b536f981", "links": {"self": {"href": "https://publications.scilifelab.se/publication/dbba03a56cad44ceae40c6a8b536f981.json"}, "display": {"href": "https://publications.scilifelab.se/publication/dbba03a56cad44ceae40c6a8b536f981"}}, "title": "Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures.", "authors": [{"family": "Deiana", "given": "Marco", "initials": "M"}, {"family": "Mosser", "given": "Ma\u00eblle", "initials": "M"}, {"family": "Le Bahers", "given": "Tangui", "initials": "T"}, {"family": "Dumont", "given": "Elise", "initials": "E"}, {"family": "Dudek", "given": "Marta", "initials": "M"}, {"family": "Denis-Quanquin", "given": "Sandrine", "initials": "S"}, {"family": "Sabouri", "given": "Nasim", "initials": "N"}, {"family": "Andraud", "given": "Chantal", "initials": "C"}, {"family": "Matczyszyn", "given": "Katarzyna", "initials": "K"}, {"family": "Monnereau", "given": "Cyrille", "initials": "C"}, {"family": "Guy", "given": "Laure", "initials": "L"}], "type": "journal article", "published": "2021-08-28", "journal": {"title": "Nanoscale", "issn": "2040-3372", "volume": "13", "issue": "32", "pages": "13795-13808", "issn-l": "2040-3364"}, "abstract": "Light-activated functional materials capable of remote control over duplex and G-quadruplex (G4) nucleic acids formation at the cellular level are still very rare. Herein, we report on the photoinduced macrocyclisation of a helicenoid quinoline derivative of binaphthol that selectively provides easy access to an unprecedented class of extended heteroaromatic structures with remarkable photophysical and DNA/RNA binding properties. Thus, while the native bisquinoline precursor shows no DNA binding activity, the new in situ photochemically generated probe features high association constants to DNA and RNA G4s. The latter inhibits DNA synthesis by selectively stabilizing G4 structures associated with oncogenic promoters and telomere repeat units. Finally, the light sensitive compound is capable of in cellulo photoconversion, localizes primarily in the G4-rich sites of cancer cells, competes with a well-known G4 binder and shows a clear nuclear co-localization with the quadruplex specific antibody BG4. This work provides a benchmark for the future design and development of a brand-new generation of light-activated target-selective G4-binders.", "doi": "10.1039/d1nr02855c", "pmid": "34477654", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:17:53.219Z", "modified": "2025-10-17T13:03:55.619Z"}, {"entity": "publication", "iuid": "76d92321179e478983422c33f88d2a4e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/76d92321179e478983422c33f88d2a4e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/76d92321179e478983422c33f88d2a4e"}}, "title": "A Minimalistic Coumarin Turn-On Probe for Selective Recognition of Parallel G-Quadruplex DNA Structures.", "authors": [{"family": "Deiana", "given": "Marco", "initials": "M", "orcid": "0000-0002-7815-4494", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9efbe74ca3940029d782d3ba645fa34.json"}}, {"family": "Obi", "given": "Ikenna", "initials": "I"}, {"family": "Andreasson", "given": "M\u00e5ns", "initials": "M"}, {"family": "Tamilselvi", "given": "Shanmugam", "initials": "S"}, {"family": "Chand", "given": "Karam", "initials": "K"}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2021-08-20", "journal": {"title": "ACS Chem. Biol.", "issn": "1554-8937", "volume": "16", "issue": "8", "pages": "1365-1376", "issn-l": "1554-8929"}, "abstract": "G-quadruplex (G4) DNA structures are widespread in the human genome and are implicated in biologically important processes such as telomere maintenance, gene regulation, and DNA replication. Guanine-rich sequences with potential to form G4 structures are prevalent in the promoter regions of oncogenes, and G4 sites are now considered as attractive targets for anticancer therapies. However, there are very few reports of small \"druglike\" optical G4 reporters that are easily accessible through one-step synthesis and that are capable of discriminating between different G4 topologies. Here, we present a small water-soluble light-up fluorescent probe that features a minimalistic amidinocoumarin-based molecular scaffold that selectively targets parallel G4 structures over antiparallel and non-G4 structures. We showed that this biocompatible ligand is able to selectively stabilize the G4 template resulting in slower DNA synthesis. By tracking individual DNA molecules, we demonstrated that the G4-stabilizing ligand perturbs DNA replication in cancer cells, resulting in decreased cell viability. Moreover, the fast-cellular entry of the probe enabled detection of nucleolar G4 structures in living cells. Finally, insights gained from the structure-activity relationships of the probe suggest the basis for the recognition of parallel G4s, opening up new avenues for the design of new biocompatible G4-specific small molecules for G4-driven theranostic applications.", "doi": "10.1021/acschembio.1c00134", "pmid": "34328300", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8397291"}], "notes": [], "created": "2021-12-05T14:17:55.436Z", "modified": "2025-10-17T13:03:55.642Z"}, {"entity": "publication", "iuid": "a86762f9de524cda81209022c11b0d9a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a86762f9de524cda81209022c11b0d9a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a86762f9de524cda81209022c11b0d9a"}}, "title": "Metabolomics profiling predicts outcome of tocilizumab in rheumatoid arthritis: an exploratory study.", "authors": [{"family": "Murillo-Saich", "given": "Jessica D", "initials": "JD", "orcid": "0000-0002-1169-2888", "researcher": {"href": "https://publications.scilifelab.se/researcher/a684b93b3abc4e8cb1d4f3bae1cdf455.json"}}, {"family": "Diaz-Torne", "given": "Cesar", "initials": "C", "orcid": "0000-0001-6275-7699", "researcher": {"href": "https://publications.scilifelab.se/researcher/73efb37f78fa445abfffedf5637980c2.json"}}, {"family": "Ortiz", "given": "M Angeles", "initials": "MA", "orcid": "0000-0002-1574-9861", "researcher": {"href": "https://publications.scilifelab.se/researcher/243748b00db04ff3839b28ffd0e10342.json"}}, {"family": "Coras", "given": "Roxana", "initials": "R", "orcid": "0000-0001-9547-218X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4b99a9f4229640fb852d6bb63ce29f76.json"}}, {"family": "Gil-Alabarse", "given": "Paulo", "initials": "P", "orcid": "0000-0002-9721-9302", "researcher": {"href": "https://publications.scilifelab.se/researcher/767596fb608b403da5a7b74588ab5208.json"}}, {"family": "Pedersen", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Corominas", "given": "Hector", "initials": "H", "orcid": "0000-0002-7738-6787", "researcher": {"href": "https://publications.scilifelab.se/researcher/36f3714621c8418fa018336e4f35417c.json"}}, {"family": "Vidal", "given": "Silvia", "initials": "S", "orcid": "0000-0002-3909-6682", "researcher": {"href": "https://publications.scilifelab.se/researcher/ff81c75ab3374ebf8077c87ab6f0ba77.json"}}, {"family": "Guma", "given": "Monica", "initials": "M", "orcid": "0000-0003-1951-9411", "researcher": {"href": "https://publications.scilifelab.se/researcher/6893a4ae972846e7af66871d75744030.json"}}], "type": "journal article", "published": "2021-08-16", "journal": {"title": "Metabolomics", "issn": "1573-3890", "volume": "17", "issue": "9", "pages": "74", "issn-l": "1573-3882"}, "abstract": "To study metabolic signatures can be used to identify predictive biomarkers for a patient's therapeutic response.\n\nWe hypothesized that the characterization of a patients' metabolic profile, utilizing one-dimensional nuclear magnetic resonance (1H-NMR), may predict a response to tocilizumab in patients with rheumatoid arthritis (RA).\n\n40 active RA patients meeting the 2010 ACR/EULAR classification criteria initiating treatment with tocilizumab were recruited. Clinical outcomes were determined at baseline, and after six and twelve months of treatment. EULAR response criteria at 6 and 12 months to categorize patients as responders and non-responders. Blood was collected at baseline and after six months of tocilizumab therapy. 1H-NMR was used to acquire a spectra of plasma samples. Chenomx NMR suite 8.5 was used for metabolite identification and quantification. SPSS v.27 and MetaboAnalyst 4.0 were used for statistical and pathway analysis.\n\nIsobutyrate, 3-hydroxybutyrate, lysine, phenylalanine, sn-glycero-3-phosphocholine, tryptophan and tyrosine were significantly elevated in responders at the baseline. OPLS-DA at baseline partially discriminated between RA responders and non-responders. A multivariate diagnostic model showed that concentrations of 3-hydroxybutyrate and phenylalanine improved the ability to specifically predict responders classifying 77.1% of the patients correctly. At 6 months, levels of methylamine, sn-glycero-3-phosphocholine and tryptophan tended to still be low in non-responders.\n\nThe relationship between plasma metabolic profiles and the clinical response to tocilizumab suggests that 1H-NMR may be a promising tool for RA therapy optimization. More studies are needed to determine if metabolic profiling can predict the response to biological therapies in RA patients.", "doi": "10.1007/s11306-021-01822-2", "pmid": "34402961", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1007/s11306-021-01822-2"}], "notes": [], "created": "2021-12-08T15:55:31.199Z", "modified": "2025-10-17T13:03:55.665Z"}, {"entity": "publication", "iuid": "30b9995674dc4af9b415d947d37d6510", "links": {"self": {"href": "https://publications.scilifelab.se/publication/30b9995674dc4af9b415d947d37d6510.json"}, "display": {"href": "https://publications.scilifelab.se/publication/30b9995674dc4af9b415d947d37d6510"}}, "title": "The effects of chemical and structural factors on the enzymatic saccharification of Eucalyptus sp. samples pre-treated by various technologies", "authors": [{"family": "Thoresen", "given": "Mariska", "initials": "M"}, {"family": "Malgas", "given": "Samkelo", "initials": "S", "orcid": "0000-0003-0729-5393", "researcher": {"href": "https://publications.scilifelab.se/researcher/eeb780105a5d473cb67148bba25e6411.json"}}, {"family": "Gandla", "given": "Madhavi Latha", "initials": "ML", "orcid": "0000-0003-2798-6298", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1e32323239243999cbb5f1dcc06279a.json"}}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ", "orcid": "0000-0003-3866-0111", "researcher": {"href": "https://publications.scilifelab.se/researcher/1769e674df8649ce82a0d058f0a309dc.json"}}, {"family": "Sithole", "given": "Bruce", "initials": "B"}, {"family": "Pletschke", "given": "Brett I", "initials": "BI", "orcid": "0000-0001-8117-1730", "researcher": {"href": "https://publications.scilifelab.se/researcher/592ca0a4f67b4373a52d0221ee07e195.json"}}], "type": "journal-article", "published": "2021-08-00", "journal": {"title": "Industrial Crops and Products", "issn": "0926-6690", "volume": "166", "pages": "113449", "issn-l": null}, "abstract": null, "doi": "10.1016/j.indcrop.2021.113449", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:17:46.485Z", "modified": "2025-10-17T13:03:55.677Z"}, {"entity": "publication", "iuid": "afe08649a5294e518dc71c215fb69730", "links": {"self": {"href": "https://publications.scilifelab.se/publication/afe08649a5294e518dc71c215fb69730.json"}, "display": {"href": "https://publications.scilifelab.se/publication/afe08649a5294e518dc71c215fb69730"}}, "title": "Serum profiling of anorexia nervosa: A 1H NMR-based metabolomics study.", "authors": [{"family": "Salehi M", "given": "Alireza", "initials": "A"}, {"family": "Nilsson", "given": "Ida Ak", "initials": "IA"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Thornton", "given": "Laura M", "initials": "LM"}, {"family": "Abdulkarim", "given": "Israa", "initials": "I"}, {"family": "P\u00e5lsson", "given": "Erik", "initials": "E"}, {"family": "Bulik", "given": "Cynthia M", "initials": "CM"}, {"family": "Land\u00e9n", "given": "Mikael", "initials": "M"}], "type": "journal article", "published": "2021-08-00", "journal": {"title": "Eur Neuropsychopharmacol", "issn": "1873-7862", "volume": "49", "pages": "1-10", "issn-l": "0924-977X"}, "abstract": "Our understanding of pathophysiological mechanisms underlying anorexia nervosa (AN) is incomplete. The aim was to conduct a metabolomics profiling of serum samples from women with AN (n = 65), women who have recovered from AN (AN-REC, n = 65), and age-matched healthy female controls (HC, n = 65). Serum concentrations of 21 metabolites were measured using proton nuclear magnetic resonance (1H NMR). We used orthogonal partial least-squares discriminant analysis (OPLS-DA) modeling to assign group classification based on the metabolites. Analysis of variance (ANOVA) was used to test for metabolite concentration differences across groups. The OPLS-DA model could distinguish between the AN and HC groups (p = 9.05 \u00d7 10-11 R2Y = 0.36, Q2 = 0.37) and between the AN-REC and HC groups (p = 8.47 \u00d7 10-6, R2Y = 0.36, Q2 = 0.24,), but not between the AN and AN-REC groups (p = 0.63). Lower methanol concentration in the AN and AN-REC group explained most of the variance. Likewise, the strongest finding in the univariate analyses was lower serum methanol concentration in both AN and AN-REC compared with HC, which withstood adjustment for body mass index (BMI). We report for the first time lower serum concentrations of methanol in AN. The fact that low methanol was also found in recovered AN suggests that low serum concentration of methanol could either be trait marker or a scar effect of AN.", "doi": "10.1016/j.euroneuro.2021.02.015", "pmid": "33743376", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0924-977X(21)00151-6"}], "notes": [], "created": "2021-12-05T14:22:42.857Z", "modified": "2025-10-17T13:03:55.689Z"}, {"entity": "publication", "iuid": "3bcec831c701491a935e3d4e4b9a5aad", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3bcec831c701491a935e3d4e4b9a5aad.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3bcec831c701491a935e3d4e4b9a5aad"}}, "title": "Electrochemical N2 reduction at ambient condition \u2013 Overcoming the selectivity issue via control of reactants\u2019 availabilities", "authors": [{"family": "Kwong", "given": "Wai Ling", "initials": "WL"}, {"family": "W\u00e5gberg", "given": "Thomas", "initials": "T"}, {"family": "Messinger", "given": "Johannes", "initials": "J"}], "type": "journal-article", "published": "2021-08-00", "journal": {"title": "International Journal of Hydrogen Energy", "issn": "0360-3199", "volume": "46", "issue": "59", "pages": "30366-30372", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ijhydene.2021.06.184", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:17:44.329Z", "modified": "2025-10-17T13:03:55.698Z"}, {"entity": "publication", "iuid": "324193c0e85744e1b25cc760231a3909", "links": {"self": {"href": "https://publications.scilifelab.se/publication/324193c0e85744e1b25cc760231a3909.json"}, "display": {"href": "https://publications.scilifelab.se/publication/324193c0e85744e1b25cc760231a3909"}}, "title": "Bacterial Composition and Metabolomics of Dental Plaque From Adolescents.", "authors": [{"family": "Havsed", "given": "Kristian", "initials": "K"}, {"family": "Stensson", "given": "Malin", "initials": "M"}, {"family": "Jansson", "given": "Henrik", "initials": "H"}, {"family": "Carda-Di\u00e9guez", "given": "Miguel", "initials": "M"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Neilands", "given": "Jessica", "initials": "J"}, {"family": "Svens\u00e4ter", "given": "Gunnel", "initials": "G"}, {"family": "Mira", "given": "Alex", "initials": "A"}], "type": "journal article", "published": "2021-07-30", "journal": {"title": "Front. Cell. Infect. Microbiol.", "issn": "2235-2988", "volume": "11", "pages": "716493", "issn-l": "2235-2988"}, "abstract": "Supragingival dental plaque samples were collected from 40 Swedish adolescents, including 20 with caries lesions (CAR) and 20 caries-free (CF). Fresh plaque samples were subjected to an ex vivo acid tolerance (AT) test where the proportion of bacteria resistant to an acid shock was evaluated through confocal microscopy and live/dead staining, and the metabolites produced were quantified by 1H Nuclear Magnetic Resonance (1H NMR). In addition, DNA was extracted and the 16S rRNA gene was sequenced by Illumina sequencing, in order to characterize bacterial composition in the same samples. There were no significant differences in AT scores between CAR and CF individuals. However, 7 out of the 10 individuals with highest AT scores belonged to the CAR group. Regarding bacterial composition, Abiotrophia, Prevotella and Veillonella were found at significantly higher levels in CAR individuals (p=0.0085, 0.026 and 0.04 respectively) and Rothia and Corynebacterium at significantly higher levels in CF individuals (p=0.026 and 0.003). The caries pathogen Streptococcus mutans was found at low frequencies and was absent in 60% of CAR individuals. Random-forest predictive models indicate that at least 4 bacterial species or 9 genera are needed to distinguish CAR from CF adolescents. The metabolomic profile obtained by NMR showed a significant clustering of organic acids with specific bacteria in CAR and/or high AT individuals, being Scardovia wiggsiae the species with strongest associations. A significant clustering of ethanol and isopropanol with health-associated bacteria such as Rothia or Corynebacterium was also found. Accordingly, several relationships involving these compounds like the Ethanol : Lactate or Succinate : Lactate ratios were significantly associated to acid tolerance and could be of predictive value for caries risk. We therefore propose that future caries risk studies would benefit from considering not only the use of multiple organisms as potential microbial biomarkers, but also their functional adaptation and metabolic output.", "doi": "10.3389/fcimb.2021.716493", "pmid": "34395316", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC8362896"}], "notes": [], "created": "2021-12-08T15:56:36.053Z", "modified": "2025-10-17T13:03:55.714Z"}, {"entity": "publication", "iuid": "6482bdaac5a04de4bf71dbbd268600ee", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6482bdaac5a04de4bf71dbbd268600ee.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6482bdaac5a04de4bf71dbbd268600ee"}}, "title": "The Promotor and Poison Effects of the Inorganic Elements of Kraft Lignin during Hydrotreatment over NiMoS Catalyst", "authors": [{"family": "Sebastian", "given": "Joby", "initials": "J"}, {"family": "Cheah", "given": "You Wayne", "initials": "YW"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Creaser", "given": "Derek", "initials": "D", "orcid": "0000-0002-5569-5706", "researcher": {"href": "https://publications.scilifelab.se/researcher/2725735b0d414204976c0382366bd9f5.json"}}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2021-07-21", "journal": {"title": "Catalysts", "issn": "2073-4344", "volume": "11", "issue": "8", "pages": "874", "issn-l": "2073-4344"}, "abstract": null, "doi": "10.3390/catal11080874", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:47:33.348Z", "modified": "2025-10-17T13:03:55.728Z"}, {"entity": "publication", "iuid": "41e2a13b90374eac99900a54f933429d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/41e2a13b90374eac99900a54f933429d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/41e2a13b90374eac99900a54f933429d"}}, "title": "Dynamic Connection between Enzymatic Catalysis and Collective Protein Motions.", "authors": [{"family": "Ojeda-May", "given": "Pedro", "initials": "P"}, {"family": "Mushtaq", "given": "Ameeq Ui", "initials": "AU"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Verma", "given": "Apoorv", "initials": "A"}, {"family": "Ovchinnikov", "given": "Victor", "initials": "V"}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Dulko-Smith", "given": "Beata", "initials": "B"}, {"family": "Sauer", "given": "Uwe H", "initials": "UH"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}, {"family": "Nam", "given": "Kwangho", "initials": "K", "orcid": "0000-0003-0723-7839", "researcher": {"href": "https://publications.scilifelab.se/researcher/29b33d801f244b6aac48a9d626962770.json"}}], "type": "journal article", "published": "2021-07-20", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "60", "issue": "28", "pages": "2246-2258", "issn-l": "0006-2960"}, "abstract": "Enzymes employ a wide range of protein motions to achieve efficient catalysis of chemical reactions. While the role of collective protein motions in substrate binding, product release, and regulation of enzymatic activity is generally understood, their roles in catalytic steps per se remain uncertain. Here, molecular dynamics simulations, enzyme kinetics, X-ray crystallography, and nuclear magnetic resonance spectroscopy are combined to elucidate the catalytic mechanism of adenylate kinase and to delineate the roles of catalytic residues in catalysis and the conformational change in the enzyme. This study reveals that the motions in the active site, which occur on a time scale of picoseconds to nanoseconds, link the catalytic reaction to the slow conformational dynamics of the enzyme by modulating the free energy landscapes of subdomain motions. In particular, substantial conformational rearrangement occurs in the active site following the catalytic reaction. This rearrangement not only affects the reaction barrier but also promotes a more open conformation of the enzyme after the reaction, which then results in an accelerated opening of the enzyme compared to that of the reactant state. The results illustrate a linkage between enzymatic catalysis and collective protein motions, whereby the disparate time scales between the two processes are bridged by a cascade of intermediate-scale motion of catalytic residues modulating the free energy landscapes of the catalytic and conformational change processes.", "doi": "10.1021/acs.biochem.1c00221", "pmid": "34250801", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8297476"}], "notes": [], "created": "2021-12-05T14:24:31.774Z", "modified": "2025-10-17T13:03:55.743Z"}, {"entity": "publication", "iuid": "70318c3b06a746719dc27afb6e0d57a1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/70318c3b06a746719dc27afb6e0d57a1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/70318c3b06a746719dc27afb6e0d57a1"}}, "title": "Structural determinants of multimerization and dissociation in 2-Cys peroxiredoxin chaperone function.", "authors": [{"family": "Troussicot", "given": "Laura", "initials": "L", "orcid": "0000-0001-8297-8886", "researcher": {"href": "https://publications.scilifelab.se/researcher/e1f0d5dfcf0a4998a94ca70484e1a16a.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}, {"family": "Molin", "given": "Mikael", "initials": "M", "orcid": "0000-0002-3903-8503", "researcher": {"href": "https://publications.scilifelab.se/researcher/12e9dc11d1b047d88913ea3bcb2694be.json"}}], "type": "journal article", "published": "2021-07-01", "journal": {"title": "Structure", "issn": "1878-4186", "volume": "29", "issue": "7", "pages": "640-654", "issn-l": "0969-2126"}, "abstract": "Peroxiredoxins (PRDXs) are abundant peroxidases present in all kingdoms of life. Recently, they have been shown to also carry out additional roles as molecular chaperones. To address this emerging supplementary function, this review focuses on structural studies of 2-Cys PRDX systems exhibiting chaperone activity. We provide a detailed understanding of the current knowledge of structural determinants underlying the chaperone function of PRDXs. Specifically, we describe the mechanisms which may modulate their quaternary structure to facilitate interactions with client proteins and how they are coordinated with the functions of other molecular chaperones. Following an overview of PRDX molecular architecture, we outline structural details of the presently best-characterized peroxiredoxins exhibiting chaperone function and highlight common denominators. Finally, we discuss the remarkable structural similarities between 2-Cys PRDXs, small HSPs, and J-domain-independent Hsp40 holdases in terms of their functions and dynamic equilibria between low- and high-molecular-weight oligomers.", "doi": "10.1016/j.str.2021.04.007", "pmid": "33945778", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0969-2126(21)00123-4"}], "notes": [], "created": "2021-07-02T14:04:18.036Z", "modified": "2025-10-17T13:03:55.754Z"}, {"entity": "publication", "iuid": "5d12d628f2724cf0ad933f301dbf3d4f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5d12d628f2724cf0ad933f301dbf3d4f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5d12d628f2724cf0ad933f301dbf3d4f"}}, "title": "Non-uniform sampling for NOESY? A case study on spiramycin.", "authors": [{"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2021-07-00", "journal": {"title": "Magn Reson Chem", "issn": "0749-1581", "volume": "59", "issue": "7", "pages": "723-737", "issn-l": null}, "abstract": "To date, most nuclear magnetic resonance (NMR)-based 3-D structure determinations of both small molecules and of biopolymers utilize the nuclear Overhauser effect (NOE) via NOESY spectra. The acquisition of high-quality NOESY spectra is a prerequisite for quantitative analysis providing accurate interatomic distances. As the acquisition of NOE build-ups is time-consuming, acceleration of the process by the use of non-uniform sampling (NUS) may seem beneficial; however, the quantitativity of NOESY spectra acquired with NUS has not yet been validated. Herein, NOESY spectra with various extents of NUS have been recorded, artificial NUS spectra with two different sampling schemes created, and by using two different NUS reconstruction algorithms the influence of NUS on the data quality was evaluated. Using statistical analyses, NUS is demonstrated to influence the accuracy of quantitative NOE experiments. The NOE-based distances show an increased error as the sampling density decreases. Weak NOE signals are affected more severely by NUS than more intense ones. The application of NUS with NOESY comes at two major costs: the interatomic distances are determined with lower accuracy and long-range correlations are lost.", "doi": "10.1002/mrc.5133", "pmid": "33469934", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-07-02T14:03:19.065Z", "modified": "2025-10-17T13:03:55.765Z"}, {"entity": "publication", "iuid": "5f4b3a7c780f4555b649b7dc7c33670e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5f4b3a7c780f4555b649b7dc7c33670e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5f4b3a7c780f4555b649b7dc7c33670e"}}, "title": "Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies.", "authors": [{"family": "Begnini", "given": "Fabio", "initials": "F"}, {"family": "Poongavanam", "given": "Vasanthanathan", "initials": "V", "orcid": "0000-0002-8880-9247", "researcher": {"href": "https://publications.scilifelab.se/researcher/d037f230665c490dada0a50ecc8c106f.json"}}, {"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Schiesser", "given": "Stefan", "initials": "S", "orcid": "0000-0002-8668-2844", "researcher": {"href": "https://publications.scilifelab.se/researcher/c173ef3958eb49dea045b6962483b494.json"}}, {"family": "Kihlberg", "given": "Jan", "initials": "J", "orcid": "0000-0002-4205-6040", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9805d4f39cc48f79a6e6ba076917021.json"}}], "type": "journal article", "published": "2021-06-10", "journal": {"title": "ACS Med Chem Lett", "issn": "1948-5875", "volume": "12", "issue": "6", "pages": "983-990", "issn-l": "1948-5875"}, "abstract": "Conformation-dependent 3D descriptors have been shown to provide better predictions of the physicochemical properties of macrocycles than 2D descriptors. However, the computational identification of relevant conformations for macrocycles is nontrivial. Herein, we report that the Caco-2 cell permeability difference between a pair of diastereomeric macrocycles correlated with their solvent accessible 3D polar surface area and radius of gyration. The descriptors were calculated from the macrocycles' solution-phase conformational ensembles and independently from ensembles obtained by conformational sampling. Calculation of the two descriptors for three other stereo- and regioisomeric macrocycles also allowed the correct ranking of their cell permeability. Methods for conformational sampling may thus allow ranking of passive permeability for moderately flexible macrocycles, thereby contributing to the prioritization of macrocycles for synthesis in lead optimization.", "doi": "10.1021/acsmedchemlett.1c00126", "pmid": "34136079", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8201747"}], "notes": [], "created": "2021-07-02T14:05:55.552Z", "modified": "2025-10-17T13:03:55.774Z"}, {"entity": "publication", "iuid": "6b1112dd68b24c47921e56f86abb6d01", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6b1112dd68b24c47921e56f86abb6d01.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6b1112dd68b24c47921e56f86abb6d01"}}, "title": "High Sensitivity Detection of a Solubility Limiting Surface Transformation of Drug Particles by DNP SENS.", "authors": [{"family": "Viger-Gravel", "given": "Jasmine", "initials": "J"}, {"family": "Pinon", "given": "Arthur C", "initials": "AC"}, {"family": "Bj\u00f6rgvinsd\u00f3ttir", "given": "Sn\u00e6d\u00eds", "initials": "S"}, {"family": "Skantze", "given": "Urban", "initials": "U"}, {"family": "Svensk Ankarberg", "given": "Anna", "initials": "A"}, {"family": "Von Corswant", "given": "Christian", "initials": "C"}, {"family": "Schantz", "given": "Staffan", "initials": "S"}, {"family": "Emsley", "given": "Lyndon", "initials": "L"}], "type": "journal article", "published": "2021-06-00", "journal": {"title": "J Pharm Sci", "issn": "1520-6017", "volume": "110", "issue": "6", "pages": "2452-2456", "issn-l": "0022-3549"}, "abstract": "We investigate the presence of a surface species for the active pharmaceutical ingredient (API) AZD9496 with dynamic nuclear polarization surface enhanced nuclear spectroscopy (DNP SENS). We show that using DNP we can elucidate the presence of an amorphous form of the API at the surface of crystalline particles of the salt form. The amorphous form of the API has distinguishable 13C chemical shifts when compared to the salt form under various acidic conditions. The predominant form in frozen particles of AZD9496 is the salt, and we provide evidence to suggest that the amorphous layer at the surface is mainly made up of the dissociated free form.", "doi": "10.1016/j.xphs.2020.12.037", "pmid": "33417900", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0022-3549(21)00004-6"}], "notes": [], "created": "2023-05-31T16:42:12.960Z", "modified": "2025-10-17T13:03:55.784Z"}, {"entity": "publication", "iuid": "4dd911964f7c405bb164d3592207f237", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4dd911964f7c405bb164d3592207f237.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4dd911964f7c405bb164d3592207f237"}}, "title": "CO2 fertilization of Sphagnum peat mosses is modulated by water table level and other environmental factors.", "authors": [{"family": "Serk", "given": "Henrik", "initials": "H", "orcid": "0000-0003-4803-3664", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d4f6829d106420ebb289795fbeb71fb.json"}}, {"family": "Nilsson", "given": "Mats B", "initials": "MB", "orcid": "0000-0003-3765-6399", "researcher": {"href": "https://publications.scilifelab.se/researcher/906f0108867f4041b9effa80ae256d97.json"}}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Wieloch", "given": "Thomas", "initials": "T", "orcid": "0000-0001-9162-2291", "researcher": {"href": "https://publications.scilifelab.se/researcher/ae51002869054ad981fde0c6b4d9d047.json"}}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}], "type": "journal article", "published": "2021-06-00", "journal": {"title": "Plant Cell Environ.", "issn": "1365-3040", "volume": "44", "issue": "6", "pages": "1756-1768", "issn-l": "0140-7791"}, "abstract": "Sphagnum mosses account for most accumulated dead organic matter in peatlands. Therefore, understanding their responses to increasing atmospheric CO2 is needed for estimating peatland C balances under climate change. A key process is photorespiration: a major determinant of net photosynthetic C assimilation that depends on the CO2 to O2 ratio. We used climate chambers to investigate photorespiratory responses of Sphagnum fuscum hummocks to recent increases in atmospheric CO2 (from 280 to 400 ppm) under different water table, temperature, and light intensity levels. We tested the photorespiratory variability using a novel method based on deuterium isotopomers (D6S /D6R ratio) of photosynthetic glucose. The effect of elevated CO2 on photorespiration was highly dependent on water table. At low water table (-20 cm), elevated CO2 suppressed photorespiration relative to C assimilation, thus substantially increasing the net primary production potential. In contrast, a high water table (~0 cm) favored photorespiration and abolished this CO2 effect. The response was further tested for Sphagnum majus lawns at typical water table levels (~0 and -7 cm), revealing no effect of CO2 under those conditions. Our results indicate that hummocks, which typically experience low water table levels, benefit from the 20th century's increase in atmospheric CO2 .", "doi": "10.1111/pce.14043", "pmid": "33751592", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:22:45.128Z", "modified": "2025-10-17T13:03:55.793Z"}, {"entity": "publication", "iuid": "9437e98e801f4411bb65ad98062e8b08", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9437e98e801f4411bb65ad98062e8b08.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9437e98e801f4411bb65ad98062e8b08"}}, "title": "Adsorption of bio-organic eco-corona molecules reduces the toxic response to metallic nanoparticles in Daphnia magna.", "authors": [{"family": "Ekvall", "given": "Mikael T", "initials": "MT"}, {"family": "Hedberg", "given": "Jonas", "initials": "J"}, {"family": "Odnevall Wallinder", "given": "Inger", "initials": "I"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Hansson", "given": "Lars-Anders", "initials": "LA"}, {"family": "Cedervall", "given": "Tommy", "initials": "T"}], "type": "journal article", "published": "2021-05-24", "journal": {"title": "Sci Rep", "issn": "2045-2322", "volume": "11", "issue": "1", "pages": "10784", "issn-l": "2045-2322"}, "abstract": "As the use of engineered nanomaterials increases, so does the risk of them spreading to natural ecosystems. Hitherto, knowledge regarding the toxic properties of nanoparticles (NP's) and their potential interactions with natural bio-organic molecules adsorbed to them, and thereby forming surface coronas, is limited. However, we show here that the toxic effect of NPs of tungsten carbide cobalt (WC-Co) and cobalt (Co) on the crustacean Daphnia magna is postponed in the presence of natural biological degradation products (eco-corona biomolecules). For Daphnia exposed to WC-Co NPs the survival time increased with 20-25% and for Co NPs with 30-47% after mixing the particles with a solution of eco-corona biomolecules before exposure. This suggests that an eco-corona, composed of biomolecules always present in natural ecosystems, reduces the toxic potency of both studied NPs. Further, the eco-coronas did not affect the particle uptake, suggesting that the reduction in toxicity was related to the particle-organism interaction after eco-corona formation. In a broader context, this implies that although the increasing use and production of NPs may constitute a novel, global environmental threat, the acute toxicity and long-term effects of some NPs will, at least under certain conditions, be reduced as they enter natural ecosystems.", "doi": "10.1038/s41598-021-90053-5", "pmid": "34031463", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41598-021-90053-5"}, {"db": "pmc", "key": "PMC8144400"}], "notes": [], "created": "2021-07-02T14:05:43.322Z", "modified": "2025-10-17T13:03:55.843Z"}, {"entity": "publication", "iuid": "20c4b232c84340458873d4011a718d39", "links": {"self": {"href": "https://publications.scilifelab.se/publication/20c4b232c84340458873d4011a718d39.json"}, "display": {"href": "https://publications.scilifelab.se/publication/20c4b232c84340458873d4011a718d39"}}, "title": "NMR structural analysis of the yeast cytochrome c oxidase subunit Cox13 and its interaction with ATP.", "authors": [{"family": "Zhou", "given": "Shu", "initials": "S"}, {"family": "Pettersson", "given": "Pontus", "initials": "P"}, {"family": "Bj\u00f6rck", "given": "Markus L", "initials": "ML"}, {"family": "Dawitz", "given": "Hannah", "initials": "H"}, {"family": "Brzezinski", "given": "Peter", "initials": "P"}, {"family": "M\u00e4ler", "given": "Lena", "initials": "L"}, {"family": "\u00c4delroth", "given": "Pia", "initials": "P", "orcid": "0000-0003-0853-6785", "researcher": {"href": "https://publications.scilifelab.se/researcher/b798b3a524114a62b4132d17cb34f8ea.json"}}], "type": "journal article", "published": "2021-05-10", "journal": {"title": "BMC Biol.", "issn": "1741-7007", "volume": "19", "issue": "1", "pages": "98", "issn-l": "1741-7007"}, "abstract": "Mitochondrial respiration is organized in a series of enzyme complexes in turn forming dynamic supercomplexes. In Saccharomyces cerevisiae (baker's yeast), Cox13 (CoxVIa in mammals) is a conserved peripheral subunit of Complex IV (cytochrome c oxidase, CytcO), localized at the interface of dimeric bovine CytcO, which has been implicated in the regulation of the complex.\n\nHere, we report the solution NMR structure of Cox13, which forms a dimer in detergent micelles. Each Cox13 monomer has three short helices (SH), corresponding to disordered regions in X-ray or cryo-EM structures of homologous proteins. Dimer formation is mainly induced by hydrophobic interactions between the transmembrane (TM) helix of each monomer. Furthermore, an analysis of chemical shift changes upon addition of ATP revealed that ATP binds at a conserved region of the C terminus with considerable conformational flexibility.\n\nTogether with functional analysis of purified CytcO, we suggest that this ATP interaction is inhibitory of catalytic activity. Our results shed light on the structural flexibility of an important subunit of yeast CytcO and provide structure-based insight into how ATP could regulate mitochondrial respiration.", "doi": "10.1186/s12915-021-01036-x", "pmid": "33971868", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1186/s12915-021-01036-x"}, {"db": "pmc", "key": "PMC8111780"}], "notes": [], "created": "2021-07-02T14:02:28.135Z", "modified": "2025-10-17T13:03:55.859Z"}, {"entity": "publication", "iuid": "83af53c15b2f4671b6bc0e9ebba8dec0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/83af53c15b2f4671b6bc0e9ebba8dec0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/83af53c15b2f4671b6bc0e9ebba8dec0"}}, "title": "Serum metabolomic profiling correlated with ISS and clinical outcome for multiple myeloma patients treated with high-dose melphalan and autologous stem cell transplantation.", "authors": [{"family": "Veskovski", "given": "Ljupco", "initials": "L"}, {"family": "Andersson", "given": "Per-Ola", "initials": "PO"}, {"family": "Turesson", "given": "Ingemar", "initials": "I"}, {"family": "Malmodin", "given": "Daniel", "initials": "D", "orcid": "0000-0001-8528-0141", "researcher": {"href": "https://publications.scilifelab.se/researcher/c4aceb81db18460c819c81a7319bbe61.json"}}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Mellqvist", "given": "Ulf-Henrik", "initials": "UH"}], "type": "journal article", "published": "2021-05-00", "journal": {"title": "Exp Hematol", "issn": "1873-2399", "volume": "97", "pages": "79-88.e8", "issn-l": null}, "abstract": "The metabolome, which is the final down-stream global product of metabolic processes in organisms, is not sufficiently described in multiple myeloma (MM) patients. The aim of this study was, therefore, to study the serum metabolomic profile using proton nuclear magnetic resonance (1H-NMR) spectroscopy, and its relationship to clinical characteristics and patient outcome. Serum samples, which were taken at diagnosis, from 201 MM patients who underwent high-dose melphalan followed by autologous stem cell transplantation as the first-line therapy, were analyzed. We found that the metabolomic profile differed between patients with different MM International Staging System (ISS) stages. The profile revealed increased levels of cholesterol, phospholipids, high-density lipoprotein, low-density lipoprotein, apolipoproteins A1 and A2, valine, and leucine in ISS I patients compared with ISS III patients. The metabolomic profile also differed between patients with IgA and IgG paraproteins, predominantly because of higher levels of high- and low-density lipoprotein subfractions in IgA patients. The exact pathway of metabolism leading to accumulation of these metabolites is still elusive, but this study indicates an area of interest for further investigation in the search for new therapy targets and prognostic markers for this disease.", "doi": "10.1016/j.exphem.2021.02.007", "pmid": "33609593", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0301-472X(21)00084-9"}], "notes": [], "created": "2021-07-02T14:10:33.119Z", "modified": "2025-10-17T13:03:55.881Z"}, {"entity": "publication", "iuid": "2533abb7793a47768bbdab0880bf7f26", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2533abb7793a47768bbdab0880bf7f26.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2533abb7793a47768bbdab0880bf7f26"}}, "title": "Self-generation of low ash carbon microspheres from the hydrothermal supernatant of anaerobic digestate: Formation insights and supercapacitor performance", "authors": [{"family": "Latham", "given": "Kenneth G", "initials": "KG", "orcid": "0000-0001-6079-3290", "researcher": {"href": "https://publications.scilifelab.se/researcher/ce96cac79b624dbd86fac99f53c1b698.json"}}, {"family": "Kozyatnyk", "given": "Ivan", "initials": "I", "orcid": "0000-0002-2185-7885", "researcher": {"href": "https://publications.scilifelab.se/researcher/6b0d46eb13624295bd9fc0b2fb139998.json"}}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Carlborg", "given": "Markus", "initials": "M", "orcid": "0000-0003-1170-2203", "researcher": {"href": "https://publications.scilifelab.se/researcher/26fe5bc8719f49819b89db2ffb27b86a.json"}}, {"family": "Rosenbaum", "given": "Erik", "initials": "E"}, {"family": "Jansson", "given": "Stina", "initials": "S", "orcid": "0000-0001-7589-9653", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ca40b700d7a43159cf5fc234be6b97d.json"}}], "type": "journal-article", "published": "2021-05-00", "journal": {"title": "Chemical Engineering Journal Advances", "issn": "2666-8211", "volume": "6", "pages": "100097", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ceja.2021.100097", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:22:40.519Z", "modified": "2025-10-17T13:03:55.914Z"}, {"entity": "publication", "iuid": "1eb7d567790f45039d7a95286265ae9a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1eb7d567790f45039d7a95286265ae9a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1eb7d567790f45039d7a95286265ae9a"}}, "title": "Prediction of complex phenotypes using the Drosophila melanogaster metabolome.", "authors": [{"family": "Rohde", "given": "Palle Duun", "initials": "PD", "orcid": "0000-0003-4347-8656", "researcher": {"href": "https://publications.scilifelab.se/researcher/a7ce38f58ea34d69bcb7d3f4b7758ffa.json"}}, {"family": "Kristensen", "given": "Torsten Nygaard", "initials": "TN"}, {"family": "Sarup", "given": "Pernille", "initials": "P"}, {"family": "Mu\u00f1oz", "given": "Joaquin", "initials": "J", "orcid": "0000-0003-3623-2439", "researcher": {"href": "https://publications.scilifelab.se/researcher/67a00a2034384d5d962c1660787574c0.json"}}, {"family": "Malmendal", "given": "Anders", "initials": "A", "orcid": "0000-0002-8413-9717", "researcher": {"href": "https://publications.scilifelab.se/researcher/624721e006904101aaf47cbf2f468337.json"}}], "type": "journal article", "published": "2021-05-00", "journal": {"title": "Heredity (Edinb)", "issn": "1365-2540", "volume": "126", "issue": "5", "pages": "717-732", "issn-l": "0018-067X"}, "abstract": "Understanding the genotype-phenotype map and how variation at different levels of biological organization is associated are central topics in modern biology. Fast developments in sequencing technologies and other molecular omic tools enable researchers to obtain detailed information on variation at DNA level and on intermediate endophenotypes, such as RNA, proteins and metabolites. This can facilitate our understanding of the link between genotypes and molecular and functional organismal phenotypes. Here, we use the Drosophila melanogaster Genetic Reference Panel and nuclear magnetic resonance (NMR) metabolomics to investigate the ability of the metabolome to predict organismal phenotypes. We performed NMR metabolomics on four replicate pools of male flies from each of 170 different isogenic lines. Our results show that metabolite profiles are variable among the investigated lines and that this variation is highly heritable. Second, we identify genes associated with metabolome variation. Third, using the metabolome gave better prediction accuracies than genomic information for four of five quantitative traits analyzed. Our comprehensive characterization of population-scale diversity of metabolomes and its genetic basis illustrates that metabolites have large potential as predictors of organismal phenotypes. This finding is of great importance, e.g., in human medicine, evolutionary biology and animal and plant breeding.", "doi": "10.1038/s41437-021-00404-1", "pmid": "33510469", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41437-021-00404-1"}, {"db": "pmc", "key": "PMC8102504"}], "notes": [], "created": "2021-07-02T14:04:30.138Z", "modified": "2025-10-17T13:03:55.928Z"}, {"entity": "publication", "iuid": "90cfe600f2b04f85ac0ed57de53e662c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/90cfe600f2b04f85ac0ed57de53e662c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/90cfe600f2b04f85ac0ed57de53e662c"}}, "title": "Examination of how variations in lignin properties from Kraft and organosolv extraction influence the physicochemical characteristics of hydrothermal carbon", "authors": [{"family": "Latham", "given": "Kenneth G", "initials": "KG", "orcid": "0000-0001-6079-3290", "researcher": {"href": "https://publications.scilifelab.se/researcher/ce96cac79b624dbd86fac99f53c1b698.json"}}, {"family": "Matsakas", "given": "Leonidas", "initials": "L", "orcid": "0000-0002-3687-6173", "researcher": {"href": "https://publications.scilifelab.se/researcher/891e66e99119460098d5d2f2e9213216.json"}}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J", "orcid": "0000-0001-8819-2278", "researcher": {"href": "https://publications.scilifelab.se/researcher/140dc66959ac497c9d2ba5190fa32028.json"}}, {"family": "Rova", "given": "Ulrika", "initials": "U"}, {"family": "Christakopoulos", "given": "Paul", "initials": "P"}, {"family": "Jansson", "given": "Stina", "initials": "S"}], "type": "journal-article", "published": "2021-05-00", "journal": {"title": "Journal of Analytical and Applied Pyrolysis", "issn": "0165-2370", "volume": "155", "pages": "105095", "issn-l": null}, "abstract": null, "doi": "10.1016/j.jaap.2021.105095", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:22:38.255Z", "modified": "2025-10-17T13:03:55.945Z"}, {"entity": "publication", "iuid": "9f34fb4cc6f5492990d11cff1956457e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9f34fb4cc6f5492990d11cff1956457e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9f34fb4cc6f5492990d11cff1956457e"}}, "title": "Dissolution of wood components during hot water extraction of birch", "authors": [{"family": "Wojtasz-Mucha", "given": "Joanna", "initials": "J"}, {"family": "Hasani", "given": "Merima", "initials": "M", "orcid": "0000-0002-2501-9918", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1fc96a9c4454a838585784e677173af.json"}}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2021-05-00", "journal": {"title": "Wood Sci Technol", "issn": "0043-7719", "volume": "55", "issue": "3", "pages": "811-835", "issn-l": null}, "abstract": null, "doi": "10.1007/s00226-021-01283-9", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-07-02T14:03:00.868Z", "modified": "2025-10-17T13:03:55.978Z"}, {"entity": "publication", "iuid": "35be6ff1f4b1470dbb8b410f7082b5c7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/35be6ff1f4b1470dbb8b410f7082b5c7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/35be6ff1f4b1470dbb8b410f7082b5c7"}}, "title": "Neutron reflectometry and NMR spectroscopy of full-length Bcl-2 protein reveal its membrane localization and conformation.", "authors": [{"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU", "orcid": "0000-0002-5636-2567", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8b77280f8a9463a9af768275bc80ae9.json"}}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "Clifton", "given": "Luke A", "initials": "LA", "orcid": "0000-0001-8754-362X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e26f83508bc7451a9d66123eb9ea747c.json"}}, {"family": "Wacklin-Knecht", "given": "Hanna", "initials": "H"}, {"family": "Campana", "given": "Mario", "initials": "M"}, {"family": "Dingeldein", "given": "Artur P G", "initials": "APG"}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2021-04-27", "journal": {"title": "Commun Biol", "issn": "2399-3642", "volume": "4", "issue": "1", "pages": "507", "issn-l": "2399-3642"}, "abstract": "B-cell lymphoma 2 (Bcl-2) proteins are the main regulators of mitochondrial apoptosis. Anti-apoptotic Bcl-2 proteins possess a hydrophobic tail-anchor enabling them to translocate to their target membrane and to shift into an active conformation where they inhibit pro-apoptotic Bcl-2 proteins to ensure cell survival. To address the unknown molecular basis of their cell-protecting functionality, we used intact human Bcl-2 protein natively residing at the mitochondrial outer membrane and applied neutron reflectometry and NMR spectroscopy. Here we show that the active full-length protein is entirely buried into its target membrane except for the regulatory flexible loop domain (FLD), which stretches into the aqueous exterior. The membrane location of Bcl-2 and its conformational state seems to be important for its cell-protecting activity, often infamously upregulated in cancers. Most likely, this situation enables the Bcl-2 protein to sequester pro-apoptotic Bcl-2 proteins at the membrane level while sensing cytosolic regulative signals via its FLD region.", "doi": "10.1038/s42003-021-02032-1", "pmid": "33907308", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1038/s42003-021-02032-1"}, {"db": "pmc", "key": "PMC8079415"}], "notes": [], "created": "2021-07-02T14:10:45.578Z", "modified": "2025-10-17T13:03:55.993Z"}, {"entity": "publication", "iuid": "b9f68057256344ef94247b9c27877ef2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b9f68057256344ef94247b9c27877ef2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b9f68057256344ef94247b9c27877ef2"}}, "title": "Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C.", "authors": [{"family": "Wallerstein", "given": "Johan", "initials": "J"}, {"family": "Ekberg", "given": "Vilhelm", "initials": "V", "orcid": "0000-0002-2813-3564", "researcher": {"href": "https://publications.scilifelab.se/researcher/db6fc60ac41f4de8b6c59d0c92b0dc35.json"}}, {"family": "Ignjatovi\u0107", "given": "Majda Misini", "initials": "MM"}, {"family": "Kumar", "given": "Rohit", "initials": "R"}, {"family": "Caldararu", "given": "Octav", "initials": "O"}, {"family": "Peterson", "given": "Kristoffer", "initials": "K"}, {"family": "Wernersson", "given": "Sven", "initials": "S"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Leffler", "given": "Hakon", "initials": "H", "orcid": "0000-0003-4482-8945", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ddf9521718b41aebe37583acb403fd6.json"}}, {"family": "Oksanen", "given": "Esko", "initials": "E"}, {"family": "Logan", "given": "Derek T", "initials": "DT", "orcid": "0000-0002-0098-8560", "researcher": {"href": "https://publications.scilifelab.se/researcher/da2734243cdb4142be696e5a82e788ae.json"}}, {"family": "Nilsson", "given": "Ulf J", "initials": "UJ", "orcid": "0000-0001-5815-9522", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d23150eb03f42ae866d49ff331ebc79.json"}}, {"family": "Ryde", "given": "Ulf", "initials": "U", "orcid": "0000-0001-7653-8489", "researcher": {"href": "https://publications.scilifelab.se/researcher/c80c2663ccfb4573bd922cd627a85655.json"}}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2021-04-26", "journal": {"title": "JACS Au", "issn": "2691-3704", "volume": "1", "issue": "4", "pages": "484-500", "issn-l": null}, "abstract": "Molecular recognition is fundamental to biological signaling. A central question is how individual interactions between molecular moieties affect the thermodynamics of ligand binding to proteins and how these effects might propagate beyond the immediate neighborhood of the binding site. Here, we investigate this question by introducing minor changes in ligand structure and characterizing the effects of these on ligand affinity to the carbohydrate recognition domain of galectin-3, using a combination of isothermal titration calorimetry, X-ray crystallography, NMR relaxation, and computational approaches including molecular dynamics (MD) simulations and grid inhomogeneous solvation theory (GIST). We studied a congeneric series of ligands with a fluorophenyl-triazole moiety, where the fluorine substituent varies between the ortho, meta, and para positions (denoted O, M, and P). The M and P ligands have similar affinities, whereas the O ligand has 3-fold lower affinity, reflecting differences in binding enthalpy and entropy. The results reveal surprising differences in conformational and solvation entropy among the three complexes. NMR backbone order parameters show that the O-bound protein has reduced conformational entropy compared to the M and P complexes. By contrast, the bound ligand is more flexible in the O complex, as determined by 19F NMR relaxation, ensemble-refined X-ray diffraction data, and MD simulations. Furthermore, GIST calculations indicate that the O-bound complex has less unfavorable solvation entropy compared to the other two complexes. Thus, the results indicate compensatory effects from ligand conformational entropy and water entropy, on the one hand, and protein conformational entropy, on the other hand. Taken together, these different contributions amount to entropy-entropy compensation among the system components involved in ligand binding to a target protein.", "doi": "10.1021/jacsau.0c00094", "pmid": "34467311", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC8395690"}], "notes": [], "created": "2021-07-02T14:10:17.149Z", "modified": "2025-10-17T13:03:56.005Z"}, {"entity": "publication", "iuid": "d0fbeb4ee8a24195bbae280665234b35", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d0fbeb4ee8a24195bbae280665234b35.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d0fbeb4ee8a24195bbae280665234b35"}}, "title": "Metabolomic profiling reveals plasma GlycA and GlycB as a potential biomarkers for treatment efficiency in rheumatoid arthritis.", "authors": [{"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Chachaj", "given": "Angelika", "initials": "A"}, {"family": "Sebastian", "given": "Agata", "initials": "A"}, {"family": "Ta\u0144ski", "given": "Wojciech", "initials": "W"}, {"family": "Stenlund", "given": "Hans", "initials": "H"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}, {"family": "Szuba", "given": "Andrzej", "initials": "A"}], "type": "journal article", "published": "2021-04-15", "journal": {"title": "Journal of Pharmaceutical and Biomedical Analysis", "issn": "1873-264X", "issn-l": "0731-7085", "volume": "197", "issue": null, "pages": "113971"}, "abstract": "In this pilot study, we carried out metabolic profiling of patients with rheumatoid arthritis (RA) starting therapy with biological disease-modifying antirheumatic drugs (bDMARDs). The main aim of the study was to assess the occurring metabolic changes associated with therapy success and metabolic pathways involved. In particular, the potential of the metabolomics profiles was evaluated as therapeutically valuable prognostic indicators of the effectiveness of bDMARD treatment to identify responders versus non-responders prior to implementing treatment. Plasma metabolomic profiles of twenty-five patients with RA prior bDMARD treatment and after three months of therapy were obtained by 1H NMR, liquid chromatography - mass spectrometry, and gas chromatography - mass spectrometry and evaluated by statistical and multivariate analyses. In the group of responders, significant differences in their metabolic patterns were seen after three months of the bDMARD therapy compared with profiles prior to treatment. We identified 24 metabolites that differed significantly between these two-time points mainly belonging to amino acid metabolism, peptides, lipids, cofactors, and vitamins and xenobiotics. Eleven metabolites differentiated responders versus non-responders before treatment. Additionally, N-acetylglucosamine and N-acetylgalactosamine (GlycA) and N-acetylneuraminic acid (GlycB) persisted significant in comparison responders to non-responders after three months of therapy. Moreover, those two metabolites indicated prediction of response potential by results of receiver-operating characteristic (ROC) curve analysis. The applied analysis provides novel insights into the metabolic pathways involved in RA patient's response to bDMARD and therapy effectiveness. GlycA and GlycB are promising biomarkers to identify responding patients prior onset of bDMARD therapy.", "doi": "10.1016/j.jpba.2021.113971", "pmid": "33639525", "labels": {"Swedish Metabolomics Centre": "Collaborative", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0731-7085(21)00083-2"}], "notes": [], "created": "2021-12-05T14:21:21.612Z", "modified": "2025-10-17T13:03:56.042Z"}, {"entity": "publication", "iuid": "a493e709eefd4a7ca00ac0b888226124", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a493e709eefd4a7ca00ac0b888226124.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a493e709eefd4a7ca00ac0b888226124"}}, "title": "A Combined Theoretical and Experimental Study of the Polymer Matrix-Mediated Stress Transfer in a Cellulose Nanocomposite", "authors": [{"family": "Peterson", "given": "Anna", "initials": "A"}, {"family": "Mehandzhiyski", "given": "Aleksandar Y", "initials": "AY", "orcid": "0000-0001-5671-4545", "researcher": {"href": "https://publications.scilifelab.se/researcher/3146b9533cb04846b0989e6b16f5d592.json"}}, {"family": "Svenningsson", "given": "Leo", "initials": "L", "orcid": "0000-0002-3813-347X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7e976a3078c495c91661553910e8b4a.json"}}, {"family": "Ziolkowska", "given": "Agnieszka", "initials": "A"}, {"family": "K\u00e1d\u00e1r", "given": "Roland", "initials": "R"}, {"family": "Lund", "given": "Anja", "initials": "A"}, {"family": "Sandblad", "given": "Linda", "initials": "L"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Lo Re", "given": "Giada", "initials": "G", "orcid": "0000-0001-8840-1172", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec9d6813b34747399c8cef90a63a8c4e.json"}}, {"family": "Zozoulenko", "given": "Igor", "initials": "I", "orcid": "0000-0002-6078-3006", "researcher": {"href": "https://publications.scilifelab.se/researcher/3cc683444b834d0cbc28ea654f164eb1.json"}}, {"family": "M\u00fcller", "given": "Christian", "initials": "C", "orcid": "0000-0001-7859-7909", "researcher": {"href": "https://publications.scilifelab.se/researcher/7fc06198eb0c4a3eb17d052d8ef124ae.json"}}], "type": "journal-article", "published": "2021-04-13", "journal": {"title": "Macromolecules", "issn": "0024-9297", "volume": "54", "issue": "7", "pages": "3507-3516", "issn-l": null}, "abstract": null, "doi": "10.1021/acs.macromol.0c02305", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:14:37.685Z", "modified": "2025-10-17T13:03:56.055Z"}, {"entity": "publication", "iuid": "66aa3609b1b14f69a46ab31a03c55b08", "links": {"self": {"href": "https://publications.scilifelab.se/publication/66aa3609b1b14f69a46ab31a03c55b08.json"}, "display": {"href": "https://publications.scilifelab.se/publication/66aa3609b1b14f69a46ab31a03c55b08"}}, "title": "CA10 regulates neurexin heparan sulfate addition via a direct binding in the secretory pathway.", "authors": [{"family": "Montoliu-Gaya", "given": "Laia", "initials": "L", "orcid": "0000-0001-7684-6318", "researcher": {"href": "https://publications.scilifelab.se/researcher/ddcfba9a14f14ba7ad912dcfd5fe92d9.json"}}, {"family": "Tietze", "given": "Daniel", "initials": "D", "orcid": "0000-0002-9251-1902", "researcher": {"href": "https://publications.scilifelab.se/researcher/c25c1c818e8a43039bdbbb7a376db42d.json"}}, {"family": "Kaminski", "given": "Debora", "initials": "D"}, {"family": "Mirgorodskaya", "given": "Ekaterina", "initials": "E"}, {"family": "Tietze", "given": "Alesia A", "initials": "AA"}, {"family": "Sterky", "given": "Fredrik H", "initials": "FH", "orcid": "0000-0001-8881-0523", "researcher": {"href": "https://publications.scilifelab.se/researcher/c882670f832e4412869ab7667b115a81.json"}}], "type": "journal article", "published": "2021-04-07", "journal": {"title": "EMBO Rep.", "issn": "1469-3178", "issn-l": "1469-221X", "volume": "22", "issue": "4", "pages": "e51349"}, "abstract": "Neurexins are presynaptic adhesion molecules that shape the molecular composition of synapses. Diversification of neurexins in numerous isoforms is believed to confer synapse-specific properties by engaging with distinct ligands. For example, a subset of neurexin molecules carry a heparan sulfate (HS) glycosaminoglycan that controls ligand binding, but how this post-translational modification is controlled is not known. Here, we observe that CA10, a ligand to neurexin in the secretory pathway, regulates neurexin-HS formation. CA10 is exclusively found on non-HS neurexin and CA10 expressed in neurons is sufficient to suppress HS addition and attenuate ligand binding and synapse formation induced by ligands known to recruit HS. This effect is mediated by a direct interaction in the secretory pathway that blocks the primary step of HS biosynthesis: xylosylation of the serine residue. NMR reveals that CA10 engages residues on either side of the serine that can be HS-modified, suggesting that CA10 sterically blocks xylosyltransferase access in Golgi. These results suggest a mechanism for the regulation of HS on neurexins and exemplify a new mechanism to regulate site-specific glycosylations.", "doi": "10.15252/embr.202051349", "pmid": "33586859", "labels": {"Glycoproteomics and MS Proteomics": "Collaborative", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8024894"}, {"db": "Dryad", "key": "10.5061/dryad.z612jm69p"}], "notes": [], "created": "2021-07-02T14:04:56.568Z", "modified": "2025-10-17T13:03:56.066Z"}, {"entity": "publication", "iuid": "66a9893d525842b98b798790943c9b82", "links": {"self": {"href": "https://publications.scilifelab.se/publication/66a9893d525842b98b798790943c9b82.json"}, "display": {"href": "https://publications.scilifelab.se/publication/66a9893d525842b98b798790943c9b82"}}, "title": "Integrating omics to characterize eco-physiological adaptations: How moose diet and metabolism differ across biogeographic zones.", "authors": [{"family": "Fohringer", "given": "Christian", "initials": "C", "orcid": "0000-0003-0257-6743", "researcher": {"href": "https://publications.scilifelab.se/researcher/07a2b5abe7994953a80b2b157eb67d9c.json"}}, {"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Spitzer", "given": "Robert", "initials": "R"}, {"family": "Stenbacka", "given": "Fredrik", "initials": "F"}, {"family": "Rzhepishevska", "given": "Olena", "initials": "O"}, {"family": "Cromsigt", "given": "Joris P G M", "initials": "JPGM"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G"}, {"family": "Ericsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Singh", "given": "Navinder J", "initials": "NJ"}], "type": "journal article", "published": "2021-04-00", "journal": {"title": "Ecol Evol", "issn": "2045-7758", "volume": "11", "issue": "7", "pages": "3159-3183", "issn-l": "2045-7758"}, "abstract": "With accelerated land conversion and global heating at northern latitudes, it becomes crucial to understand, how life histories of animals in extreme environments adapt to these changes. Animals may either adapt by adjusting foraging behavior or through physiological responses, including adjusting their energy metabolism or both. Until now, it has been difficult to study such adaptations in free-ranging animals due to methodological constraints that prevent extensive spatiotemporal coverage of ecological and physiological data.Through a novel approach of combining DNA-metabarcoding and nuclear magnetic resonance (NMR)-based metabolomics, we aim to elucidate the links between diets and metabolism in Scandinavian moose Alces alces over three biogeographic zones using a unique dataset of 265 marked individuals.Based on 17 diet items, we identified four different classes of diet types that match browse species availability in respective ecoregions in northern Sweden. Individuals in the boreal zone consumed predominantly pine and had the least diverse diets, while individuals with highest diet diversity occurred in the coastal areas. Males exhibited lower average diet diversity than females.We identified several molecular markers indicating metabolic constraints linked to diet constraints in terms of food availability during winter. While animals consuming pine had higher lipid, phospocholine, and glycerophosphocholine concentrations in their serum than other diet types, birch- and willow/aspen-rich diets exhibit elevated concentrations of several amino acids. The individuals with highest diet diversity had increased levels of ketone bodies, indicating extensive periods of starvation for these individuals.Our results show how the adaptive capacity of moose at the eco-physiological level varies over a large eco-geographic scale and how it responds to land use pressures. In light of extensive ongoing climate and land use changes, these findings pave the way for future scenario building for animal adaptive capacity.", "doi": "10.1002/ece3.7265", "pmid": "33841775", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "ECE37265"}, {"db": "pmc", "key": "PMC8019042"}, {"db": "Dryad", "key": "10.5061/dryad.9s4mw6mfr"}], "notes": [], "created": "2021-12-05T14:21:19.343Z", "modified": "2025-10-17T13:03:56.075Z"}, {"entity": "publication", "iuid": "8b4bf38b9f4740a3b2864b1a99212dde", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8b4bf38b9f4740a3b2864b1a99212dde.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8b4bf38b9f4740a3b2864b1a99212dde"}}, "title": "Direct observation of hyperpolarization breaking through the spin diffusion barrier.", "authors": [{"family": "Stern", "given": "Quentin", "initials": "Q", "orcid": "0000-0002-8490-030X", "researcher": {"href": "https://publications.scilifelab.se/researcher/46d71698a5be404c93aa12d17e15a638.json"}}, {"family": "Cousin", "given": "Samuel Fran\u00e7ois", "initials": "SF", "orcid": "0000-0002-7021-478X", "researcher": {"href": "https://publications.scilifelab.se/researcher/696aced06abd460a8fc78514eadb659f.json"}}, {"family": "Mentink-Vigier", "given": "Fr\u00e9d\u00e9ric", "initials": "F", "orcid": "0000-0002-3570-9787", "researcher": {"href": "https://publications.scilifelab.se/researcher/9048df8f85bc4013bfc1bc633cc7914d.json"}}, {"family": "Pinon", "given": "Arthur C\u00e9sar", "initials": "AC"}, {"family": "Elliott", "given": "Stuart James", "initials": "SJ", "orcid": "0000-0002-8726-0635", "researcher": {"href": "https://publications.scilifelab.se/researcher/58f00a9e465b4896b91f83a8349ad726.json"}}, {"family": "Cala", "given": "Olivier", "initials": "O", "orcid": "0000-0003-3579-0973", "researcher": {"href": "https://publications.scilifelab.se/researcher/e57fdc2504be4af8862bafa16931f49d.json"}}, {"family": "Jannin", "given": "Sami", "initials": "S", "orcid": "0000-0002-8877-4929", "researcher": {"href": "https://publications.scilifelab.se/researcher/d792b277cbb74068ba4fd8d2f4c60788.json"}}], "type": "journal article", "published": "2021-04-00", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "7", "issue": "18", "issn-l": "2375-2548"}, "abstract": "Dynamic nuclear polarization (DNP) is a widely used tool for overcoming the low intrinsic sensitivity of nuclear magnetic resonance spectroscopy and imaging. Its practical applicability is typically bounded, however, by the so-called \"spin diffusion barrier,\" which relates to the poor efficiency of polarization transfer from highly polarized nuclei close to paramagnetic centers to bulk nuclei. A quantitative assessment of this barrier has been hindered so far by the lack of general methods for studying nuclear polarization flow in the vicinity of paramagnetic centers. Here, we fill this gap and introduce a general set of experiments based on microwave gating that are readily implemented. We demonstrate the versatility of our approach in experiments conducted between 1.2 and 4.2 K in static mode and at 100 K under magic angle spinning (MAS)-conditions typical for dissolution DNP and MAS-DNP-and directly observe the marked dependence of polarization flow on temperature.", "doi": "10.1126/sciadv.abf5735", "pmid": "33931450", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "7/18/eabf5735"}, {"db": "pmc", "key": "PMC8087418"}], "notes": [], "created": "2022-04-25T12:29:02.328Z", "modified": "2025-10-17T13:03:56.086Z"}, {"entity": "publication", "iuid": "5eccb1ffb7924c30be758141222b894e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5eccb1ffb7924c30be758141222b894e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5eccb1ffb7924c30be758141222b894e"}}, "title": "Insight into Functional Membrane Proteins by Solution NMR: The Human Bcl-2 Protein-A Promising Cancer Drug Target.", "authors": [{"family": "Ul Mushtaq", "given": "Ameeq", "initials": "A"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J", "orcid": "0000-0002-4480-1219", "researcher": {"href": "https://publications.scilifelab.se/researcher/00206abad0de45eb90dc6bd3d5f3cf22.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2021-03-08", "journal": {"title": "Molecules", "issn": "1420-3049", "issn-l": "1420-3049", "volume": "26", "issue": "5", "pages": "1467"}, "abstract": "Evasion from programmed cell death (apoptosis) is the main hallmark of cancer and a major cause of resistance to therapy. Many tumors simply ensure survival by over-expressing the cell-protecting (anti-apoptotic) Bcl-2 membrane protein involved in apoptotic regulation. However, the molecular mechanism by which Bcl-2 protein in its mitochondrial outer membrane location protects cells remains elusive due to the absence of structural insight; and current strategies to therapeutically interfere with these Bcl-2 sensitive cancers are limited. Here, we present an NMR-based approach to enable structural insight into Bcl-2 function; an approach also ideal as a fragment-based drug discovery platform for further identification and development of promising molecular Bcl-2 inhibitors. By using solution NMR spectroscopy on fully functional intact human Bcl-2 protein in a membrane-mimicking micellar environment, and constructs with specific functions remaining, we present a strategy for structure determination and specific drug screening of functional subunits of the Bcl-2 protein as targets. Using 19F NMR and a specific fragment library (Bionet) with fluorinated compounds we can successfully identify various binders and validate our strategy in the hunt for novel Bcl-2 selective cancer drug strategies to treat currently incurable Bcl-2 sensitive tumors.", "doi": "10.3390/molecules26051467", "pmid": "33800399", "labels": {"Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Service"}, "xrefs": [{"db": "pii", "key": "molecules26051467"}, {"db": "pmc", "key": "PMC7962812"}], "notes": [], "created": "2021-07-02T14:04:43.748Z", "modified": "2025-10-17T13:04:28.135Z"}, {"entity": "publication", "iuid": "ac863d32396f43b686bebfa51642fe3d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ac863d32396f43b686bebfa51642fe3d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ac863d32396f43b686bebfa51642fe3d"}}, "title": "NMR Structure and Dynamics Studies of Yeast Respiratory Supercomplex Factor 2.", "authors": [{"family": "Zhou", "given": "Shu", "initials": "S"}, {"family": "Pettersson", "given": "Pontus", "initials": "P"}, {"family": "Huang", "given": "Jingjing", "initials": "J"}, {"family": "Brzezinski", "given": "Peter", "initials": "P"}, {"family": "Pom\u00e8s", "given": "R\u00e9gis", "initials": "R"}, {"family": "M\u00e4ler", "given": "Lena", "initials": "L"}, {"family": "\u00c4delroth", "given": "Pia", "initials": "P"}], "type": "journal article", "published": "2021-03-04", "journal": {"title": "Structure", "issn": "1878-4186", "volume": "29", "issue": "3", "pages": "275-283.e4", "issn-l": "0969-2126"}, "abstract": "The Saccharomyces cerevisiae respiratory supercomplex factor 2 (Rcf2) is a 224-residue protein located in the mitochondrial inner membrane where it is involved in the formation of supercomplexes composed of cytochrome bc1 and cytochrome c oxidase. We previously demonstrated that Rcf2 forms a dimer in dodecylphosphocholine micelles, and here we report the solution NMR structure of this Rcf2 dimer. Each Rcf2 monomer has two soluble \u03b1 helices and five putative transmembrane (TM) \u03b1 helices, including an unexpectedly charged TM helix at the C terminus, which mediates dimer formation. The NOE contacts indicate the presence of inter-monomer salt bridges and hydrogen bonds at the dimer interface, which stabilize the Rcf2 dimer structure. Moreover, NMR chemical shift change mapping upon lipid titrations as well as molecular dynamics analysis reveal possible structural changes upon embedding Rcf2 into a native lipid environment. Our results contribute to the understanding of respiratory supercomplex formation and regulation.", "doi": "10.1016/j.str.2020.08.008", "pmid": "32905793", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0969-2126(20)30290-2"}], "notes": [], "created": "2021-07-02T14:08:44.784Z", "modified": "2025-10-17T13:03:56.133Z"}, {"entity": "publication", "iuid": "21955981455e49809d6ada7e397d1e2a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/21955981455e49809d6ada7e397d1e2a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/21955981455e49809d6ada7e397d1e2a"}}, "title": "Serum choline in extremely preterm infants declines with increasing parenteral nutrition.", "authors": [{"family": "Nilsson", "given": "Anders K", "initials": "AK", "orcid": "0000-0003-3631-0783", "researcher": {"href": "https://publications.scilifelab.se/researcher/1c7c743e9c8e4acc985b22d1a3b4827d.json"}}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Lund", "given": "Anna-My", "initials": "AM"}, {"family": "Hellgren", "given": "Gunnel", "initials": "G"}, {"family": "L\u00f6fqvist", "given": "Chatarina", "initials": "C"}, {"family": "Pupp", "given": "Ingrid Hansen", "initials": "IH"}, {"family": "Hellstr\u00f6m", "given": "Ann", "initials": "A"}], "type": "journal article", "published": "2021-03-00", "journal": {"title": "Eur J Nutr", "issn": "1436-6207", "volume": "60", "issue": "2", "pages": "1081-1089", "issn-l": null}, "abstract": "Choline is an essential nutrient for fetal and infant growth and development. Parenteral nutrition used in neonatal care lack free choline but contain small amounts of lipid-bound choline in the form of phosphatidylcholine (PC). Here, we examined the longitudinal development of serum free choline and metabolically related compounds betaine and methionine in extremely preterm infants and how the concentrations were affected by the proportion of parenteral fluids the infants received during the first 28 postnatal days (PNDs).\n\nThis prospective study included 87 infants born at gestational age (GA) < 28 weeks. Infant serum samples were collected PND 1, 7, 14, and 28, and at postmenstrual age (PMA) 32, 36, and 40 weeks. The serum concentrations of free choline, betaine, and methionine were determined by 1H NMR spectroscopy.\n\nThe median (25th-75th percentile) serum concentrations of free choline, betaine, and methionine were 33.7 (26.2-41.2), 71.2 (53.2-100.8), and 25.6 (16.4-35.3) \u00b5M, respectively, at PND 1. The choline concentration decreased rapidly between PND one and PND seven [18.4 (14.1-26.4) \u00b5M], and then increased over the next 90 days, though never reaching PND one levels. There was a negative correlation between a high intake of parenteral fluids and serum-free choline.\n\nCirculating free choline in extremely preterm infants is negatively affected by the proportion of parenteral fluids administered.\n\nClinicalTrials.gov Identifier NCT02760472, April 29, 2016, retrospectively registered.", "doi": "10.1007/s00394-020-02312-2", "pmid": "32588218", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1007/s00394-020-02312-2"}, {"db": "pmc", "key": "PMC7900091"}, {"db": "ClinicalTrials.gov", "key": "NCT02760472"}], "notes": [], "created": "2020-12-11T09:15:00.390Z", "modified": "2025-10-17T13:03:56.145Z"}, {"entity": "publication", "iuid": "dd7cdf32de564e47b3ea081027e2cd82", "links": {"self": {"href": "https://publications.scilifelab.se/publication/dd7cdf32de564e47b3ea081027e2cd82.json"}, "display": {"href": "https://publications.scilifelab.se/publication/dd7cdf32de564e47b3ea081027e2cd82"}}, "title": "Integrating the evidence for a terrestrial carbon sink caused by increasing atmospheric CO2.", "authors": [{"family": "Walker", "given": "Anthony P", "initials": "AP", "orcid": "0000-0003-0557-5594", "researcher": {"href": "https://publications.scilifelab.se/researcher/0df1c76643bc4aa29215e83cde325956.json"}}, {"family": "De Kauwe", "given": "Martin G", "initials": "MG", "orcid": "0000-0002-3399-9098", "researcher": {"href": "https://publications.scilifelab.se/researcher/25834167ea5a410c8f643bd2ef7e1f83.json"}}, {"family": "Bastos", "given": "Ana", "initials": "A", "orcid": "0000-0002-7368-7806", "researcher": {"href": "https://publications.scilifelab.se/researcher/3418d33c24824f84a33e95de2096bbec.json"}}, {"family": "Belmecheri", "given": "Soumaya", "initials": "S", "orcid": "0000-0003-1258-2741", "researcher": {"href": "https://publications.scilifelab.se/researcher/9602ed2cf7b44995906d6836fbf8469a.json"}}, {"family": "Georgiou", "given": "Katerina", "initials": "K", "orcid": "0000-0002-2819-3292", 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"researcher": {"href": "https://publications.scilifelab.se/researcher/d9ca4fabaebf475c98556791a69b25ab.json"}}, {"family": "Riutta", "given": "Terhi", "initials": "T"}, {"family": "Sabot", "given": "Manon E B", "initials": "MEB", "orcid": "0000-0002-9440-4553", "researcher": {"href": "https://publications.scilifelab.se/researcher/af2072e060894311977bfaf66fd6b614.json"}}, {"family": "Schleucher", "given": "Juergen", "initials": "J", "orcid": "0000-0002-4815-3466", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad2a0d8c63a7453e9dda23cf94b9e202.json"}}, {"family": "Sitch", "given": "Stephen", "initials": "S", "orcid": "0000-0003-1821-8561", "researcher": {"href": "https://publications.scilifelab.se/researcher/88a5ed64802a4c03bf056a505afd310c.json"}}, {"family": "Smith", "given": "William K", "initials": "WK", "orcid": "0000-0002-5785-6489", "researcher": {"href": "https://publications.scilifelab.se/researcher/ce95384930af4b70a60ae3d50bc52ae5.json"}}, {"family": "Sulman", "given": "Benjamin", "initials": "B", "orcid": "0000-0002-3265-6691", "researcher": {"href": "https://publications.scilifelab.se/researcher/9f253c6050da4122882a3f9951d4c85e.json"}}, {"family": "Taylor", "given": "Benton", "initials": "B", "orcid": "0000-0002-9834-9192", "researcher": {"href": "https://publications.scilifelab.se/researcher/38fccb57f0a744619d6e5291f819eb02.json"}}, {"family": "Terrer", "given": "C\u00e9sar", "initials": "C", "orcid": "0000-0002-5479-3486", "researcher": {"href": "https://publications.scilifelab.se/researcher/0b7409a8edec4b629fd86bc8684b0a82.json"}}, {"family": "Torn", "given": "Margaret S", "initials": "MS", "orcid": "0000-0002-8174-0099", "researcher": {"href": "https://publications.scilifelab.se/researcher/380c4d3d5b9046f1b24c1f6c7cc29404.json"}}, {"family": "Treseder", "given": "Kathleen K", "initials": "KK", "orcid": "0000-0003-2847-6935", "researcher": {"href": "https://publications.scilifelab.se/researcher/232068fd074144788b87b95da0d5c032.json"}}, {"family": "Trugman", "given": "Anna T", "initials": "AT", "orcid": "0000-0002-7903-9711", "researcher": {"href": "https://publications.scilifelab.se/researcher/23f91f4e7fc445b784f98d130b5d34e4.json"}}, {"family": "Trumbore", "given": "Susan E", "initials": "SE", "orcid": "0000-0003-3885-6202", "researcher": {"href": "https://publications.scilifelab.se/researcher/6de4c34b2fc747fbbc718c2cbe5fde26.json"}}, {"family": "van Mantgem", "given": "Phillip J", "initials": "PJ", "orcid": "0000-0002-3068-9422", "researcher": {"href": "https://publications.scilifelab.se/researcher/a23a563451e9438396e1cbd8e6720d69.json"}}, {"family": "Voelker", "given": "Steve L", "initials": "SL", "orcid": "0000-0002-0110-3381", "researcher": {"href": "https://publications.scilifelab.se/researcher/0ed327eb250a4e35855b850bb2e8de1a.json"}}, {"family": "Whelan", "given": "Mary E", "initials": "ME", "orcid": "0000-0002-2067-1835", "researcher": {"href": "https://publications.scilifelab.se/researcher/a990e9538c214aedb63ab3924d482308.json"}}, {"family": "Zuidema", "given": "Pieter A", "initials": "PA", "orcid": "0000-0001-8100-1168", "researcher": {"href": "https://publications.scilifelab.se/researcher/7531b33b4ada42f7b40e67618371aa45.json"}}], "type": "journal article", "published": "2021-03-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "229", "issue": "5", "pages": "2413-2445", "issn-l": "0028-646X"}, "abstract": "Atmospheric carbon dioxide concentration ([CO2 ]) is increasing, which increases leaf-scale photosynthesis and intrinsic water-use efficiency. These direct responses have the potential to increase plant growth, vegetation biomass, and soil organic matter; transferring carbon from the atmosphere into terrestrial ecosystems (a carbon sink). A substantial global terrestrial carbon sink would slow the rate of [CO2 ] increase and thus climate change. However, ecosystem CO2 responses are complex or confounded by concurrent changes in multiple agents of global change and evidence for a [CO2 ]-driven terrestrial carbon sink can appear contradictory. Here we synthesize theory and broad, multidisciplinary evidence for the effects of increasing [CO2 ] (iCO2 ) on the global terrestrial carbon sink. Evidence suggests a substantial increase in global photosynthesis since pre-industrial times. Established theory, supported by experiments, indicates that iCO2 is likely responsible for about half of the increase. Global carbon budgeting, atmospheric data, and forest inventories indicate a historical carbon sink, and these apparent iCO2 responses are high in comparison to experiments and predictions from theory. Plant mortality and soil carbon iCO2 responses are highly uncertain. In conclusion, a range of evidence supports a positive terrestrial carbon sink in response to iCO2 , albeit with uncertain magnitude and strong suggestion of a role for additional agents of global change.", "doi": "10.1111/nph.16866", "pmid": "32789857", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:28:50.731Z", "modified": "2025-10-17T13:03:56.155Z"}, {"entity": "publication", "iuid": "9f85943b0ef445aeab9d1b281bd2aa0f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9f85943b0ef445aeab9d1b281bd2aa0f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9f85943b0ef445aeab9d1b281bd2aa0f"}}, "title": "Decadal nitrogen addition alters chemical composition of soil organic matter in a boreal forest", "authors": [{"family": "Hasegawa", "given": "Shun", "initials": "S"}, {"family": "Marshall", "given": "John", "initials": "J"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "N\u00e4sholm", "given": "Torgny", "initials": "T"}], "type": "journal-article", "published": "2021-03-00", "journal": {"title": "Geoderma", "issn": "0016-7061", "volume": "386", "issue": null, "pages": "114906", "issn-l": null}, "abstract": null, "doi": "10.1016/j.geoderma.2020.114906", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-01-11T07:55:59.481Z", "modified": "2025-10-17T13:03:56.166Z"}, {"entity": "publication", "iuid": "e31f6690f4e6493d8be1796b60e72824", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e31f6690f4e6493d8be1796b60e72824.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e31f6690f4e6493d8be1796b60e72824"}}, "title": "Disassociated molecular orientation distributions of a composite cellulose-lignin carbon fiber precursor: A study by rotor synchronized NMR spectroscopy and X-ray scattering.", "authors": [{"family": "Svenningsson", "given": "Leo", "initials": "L", "orcid": "0000-0002-3813-347X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7e976a3078c495c91661553910e8b4a.json"}}, {"family": "Bengtsson", "given": "Jenny", "initials": "J", "orcid": "0000-0002-2513-4289", "researcher": {"href": "https://publications.scilifelab.se/researcher/f00e14fcc6ff46179593c6f1eebe96d4.json"}}, {"family": "Jedvert", "given": "Kerstin", "initials": "K"}, {"family": "Schlemmer", "given": "Werner", "initials": "W", "orcid": "0000-0002-7222-5896", "researcher": {"href": "https://publications.scilifelab.se/researcher/2d9df6c8e5f746f793cec5bee691beb2.json"}}, {"family": "Theliander", "given": "Hans", "initials": "H", "orcid": "0000-0002-2120-6513", "researcher": {"href": "https://publications.scilifelab.se/researcher/ef8fd9fb586b47e09c0a613251409c00.json"}}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L"}], "type": "journal article", "published": "2021-02-15", "journal": {"title": "Carbohydr Polym", "issn": "1879-1344", "volume": "254", "issue": null, "pages": "117293", "issn-l": "0144-8617"}, "abstract": "Cellulose-lignin composite carbon fibers have shown to be a potential environmentally benign alternative to the traditional polyacrylonitrile precursor. With the associated cost reduction, cellulose-lignin carbon fibers are an attractive light-weight material for, e.g. wind power and automobile manufacturing. The carbon fiber tenacity, tensile modulus and creep resistance is in part determined by the carbon content and the molecular orientation distribution of the precursor. This work disassociates the molecular orientation of different components in cellulose-lignin composite fibers using rotor-synchronized solid-state nuclear magnetic resonance spectroscopy and X-ray scattering. Our results show that lignin is completely disordered, in a mechanically stretched cellulose-lignin composite fiber, while the cellulose is ordered. In contrast, the native spruce wood raw material displays both oriented lignin and cellulose. The current processes for fabricating a cellulose-lignin composite fiber cannot regain the oriented lignin as observed from the native wood.", "doi": "10.1016/j.carbpol.2020.117293", "pmid": "33357862", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0144-8617(20)31466-1"}], "notes": [], "created": "2020-12-11T09:05:36.202Z", "modified": "2025-10-17T13:03:56.175Z"}, {"entity": "publication", "iuid": "aa4f9fad75c34518bd60cc85419050e1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/aa4f9fad75c34518bd60cc85419050e1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/aa4f9fad75c34518bd60cc85419050e1"}}, "title": "Using Isopropanol as a Capping Agent in the Hydrothermal Liquefaction of Kraft Lignin in Near-Critical Water", "authors": [{"family": "Ahlbom", "given": "Anders", "initials": "A", "orcid": "0000-0002-5055-041X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e203383a51904b50ae95b804a1e569e8.json"}}, {"family": "Maschietti", "given": "Marco", "initials": "M", "orcid": "0000-0002-3120-7560", "researcher": {"href": "https://publications.scilifelab.se/researcher/9b6d43fb263342cb943653d743e14326.json"}}, {"family": "Nielsen", "given": "Rudi", "initials": "R", "orcid": "0000-0001-8820-1445", "researcher": {"href": "https://publications.scilifelab.se/researcher/7b0d9a3ba71a4e4ea2858cd84bd0887f.json"}}, {"family": "Lyckeskog", "given": "Huyen", "initials": "H"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2021-02-10", "journal": {"title": "Energies", "issn": "1996-1073", "volume": "14", "issue": "4", "pages": "932", "issn-l": null}, "abstract": null, "doi": "10.3390/en14040932", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-07-02T14:06:08.866Z", "modified": "2025-10-17T13:03:56.184Z"}, {"entity": "publication", "iuid": "9fb5ea00538b4b39ab2e3ae935563245", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9fb5ea00538b4b39ab2e3ae935563245.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9fb5ea00538b4b39ab2e3ae935563245"}}, "title": "Transport Properties and Local Structure of an Imidazole/Protic Ionic Liquid Mixture Confined in the Mesopores of Hydrophobic Silica", "authors": [{"family": "Vavra", "given": "Szilvia", "initials": "S", "orcid": "0000-0003-0012-0507", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7c1410d949c4cec9464285d9366a328.json"}}, {"family": "Elamin", "given": "Khalid", "initials": "K"}, {"family": "Even\u00e4s", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal-article", "published": "2021-02-04", "journal": {"title": "J. Phys. Chem. C", "issn": "1932-7447", "volume": "125", "issue": "4", "pages": "2607-2618", "issn-l": null}, "abstract": null, "doi": "10.1021/acs.jpcc.0c08627", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-07-02T14:03:52.388Z", "modified": "2025-10-17T13:03:56.206Z"}, {"entity": "publication", "iuid": "3f4f95452e5d427d918eb49dc81a202a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3f4f95452e5d427d918eb49dc81a202a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3f4f95452e5d427d918eb49dc81a202a"}}, "title": "Signaling Mechanism of Phytochromes in Solution.", "authors": [{"family": "Isaksson", "given": "Linn\u00e9a", "initials": "L"}, {"family": "Gustavsson", "given": "Emil", "initials": "E", "orcid": "0000-0003-0166-1786", "researcher": {"href": "https://publications.scilifelab.se/researcher/474b967a7726414288142c12b7b9dc3f.json"}}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Vrhovac", "given": "Lidija", "initials": "L"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S"}], "type": "journal article", "published": "2021-02-04", "journal": {"title": "Structure", "issn": "1878-4186", "volume": "29", "issue": "2", "pages": "151-160.e3", "issn-l": "0969-2126"}, "abstract": "Phytochrome proteins guide the red/far-red photoresponse of plants, fungi, and bacteria. Crystal structures suggest that the mechanism of signal transduction from the chromophore to the output domains involves refolding of the so-called PHY tongue. It is currently not clear how the two other notable structural features of the phytochrome superfamily, the so-called helical spine and a knot in the peptide chain, are involved in photoconversion. Here, we present solution NMR data of the complete photosensory core module from Deinococcus radiodurans. Photoswitching between the resting and the active states induces changes in amide chemical shifts, residual dipolar couplings, and relaxation dynamics. All observables indicate a photoinduced structural change in the knot region and lower part of the helical spine. This implies that a conformational signal is transduced from the chromophore to the helical spine through the PAS and GAF domains. The discovered pathway underpins functional studies of plant phytochromes and may explain photosensing by phytochromes under biological conditions.", "doi": "10.1016/j.str.2020.08.009", "pmid": "32916102", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0969-2126(20)30291-4"}], "notes": [], "created": "2021-07-02T14:11:04.372Z", "modified": "2025-10-17T13:03:56.221Z"}, {"entity": "publication", "iuid": "70c1a704e3354fe09fbe0185d3d28f8c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/70c1a704e3354fe09fbe0185d3d28f8c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/70c1a704e3354fe09fbe0185d3d28f8c"}}, "title": "Mapping the energy landscape of protein-ligand binding via linear free energy relationships determined by protein NMR relaxation dispersion.", "authors": [{"family": "Stenstr\u00f6m", "given": "Olof", "initials": "O"}, {"family": "Diehl", "given": "Carl", "initials": "C"}, {"family": "Modig", "given": "Kristofer", "initials": "K"}, {"family": "Nilsson", "given": "Ulf J", "initials": "UJ", "orcid": "0000-0001-5815-9522", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d23150eb03f42ae866d49ff331ebc79.json"}}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2021-02-01", "journal": {"title": "RSC Chem Biol", "issn": "2633-0679", "volume": "2", "issue": "1", "pages": "259-265", "issn-l": null}, "abstract": "Biochemical signaling is mediated by complexes between macromolecular receptors and their ligands, with the duration of the signal being directly related to the lifetime of the ligand-receptor complex. In the field of drug design, the recognition that drug efficacy in vivo depends on the lifetime of the drug-protein complex has spawned the concept of designing drugs with particular binding kinetics. To advance this field it is critical to investigate how the molecular details of designed ligands might affect the binding kinetics, as well as the equilibrium binding constant. Here we use protein NMR relaxation dispersion to determine linear free energy relationships involving the on- and off-rates and the affinity for a series of congeneric ligands targeting the carbohydrate recognition domain of galectin-3. Using this approach we determine the energy landscape and the position of the transition state along the reaction coordinate of protein-ligand binding. The results show that ligands exhibiting reduced off-rates achieve this by primarily stabilizing the bound state, but do not affect the transition state to any greater extent. The transition state forms early, that is, it is located significantly closer to the free state than to the bound state, suggesting a critical role of desolvation. Furthermore, the data suggest that different subclasses of ligands show different behavior with respect to these characteristics.", "doi": "10.1039/d0cb00229a", "pmid": "34458786", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "d0cb00229a"}, {"db": "pmc", "key": "PMC8341105"}], "notes": [], "created": "2021-12-08T15:47:13.952Z", "modified": "2025-10-17T13:03:56.258Z"}, {"entity": "publication", "iuid": "1a5902fc78604fb69f1203b8fde9c25e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1a5902fc78604fb69f1203b8fde9c25e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1a5902fc78604fb69f1203b8fde9c25e"}}, "title": "Diet intervention improves cardiovascular profile in patients with rheumatoid arthritis: results from the randomized controlled cross-over trial ADIRA.", "authors": [{"family": "Hulander", "given": "Erik", "initials": "E", "orcid": "0000-0003-3416-2748", "researcher": {"href": "https://publications.scilifelab.se/researcher/910a2dc80a8a4f449d2a3bf8e4d2f046.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L"}, {"family": "Turesson Wadell", "given": "Anna", "initials": "A"}, {"family": "Gjertsson", "given": "Inger", "initials": "I"}, {"family": "Calder", "given": "Philip C", "initials": "PC"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}], "type": "journal article", "published": "2021-01-23", "journal": {"title": "Nutr J", "issn": "1475-2891", "volume": "20", "issue": "1", "pages": "9", "issn-l": "1475-2891"}, "abstract": "The chronic inflammation in patients with rheumatoid arthritis (RA) increases the risk for cardiovascular diseases (CVD). The contribution of diet as a risk factor for CVD among these patients is however not fully understood. The aim of this study is to investigate if a proposed anti-inflammatory diet improves cardiovascular profile in weight stable patients with RA.\n\nPatients (n = 50) with RA were included in a cross-over trial. They were randomized to either a diet rich in whole grain, fatty fish, nuts, vegetables and fruit and supplemented with probiotics, or a control diet resembling average nutritional intake in Sweden, for ten weeks. After a 4-month washout they switched diet. Participants received food bags and dietary guidelines. Primary outcome was triglyceride (TG) concentration. Secondary outcomes were total-, high density lipoprotein- (HDL) and low density lipoprotein- (LDL) cholesterol, Apolipoprotein-B100 and -A1, lipoprotein composition, plasma phospholipid fatty acids and blood pressure.\n\nForty-seven patients completed at least one period and they remained weight stable. There was a significant between-dietary treatment effect in TG and HDL-cholesterol concentration in favor of intervention (p = 0.007 and p = 0.049, respectively). Likewise, Apolipoprotein-B100/A1 ratio shifted toward a less atherogenic profile in favor of the intervention (p = 0.007). Plasma fatty acids increased in polyunsaturated- and decreased in monounsaturated- and saturated fatty acids between diet periods in favor of the intervention period.\n\nBlood lipid profile improved indicating cardioprotective effects from an anti-inflammatory dietary intervention in patients with RA.\n\nThis trial is registered at ClinicalTrials.gov as NCT02941055 .", "doi": "10.1186/s12937-021-00663-y", "pmid": "33485336", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1186/s12937-021-00663-y"}, {"db": "pmc", "key": "PMC7827982"}, {"db": "ClinicalTrials.gov", "key": "NCT02941055"}], "notes": [], "created": "2021-07-02T14:05:22.690Z", "modified": "2025-10-17T13:03:56.271Z"}, {"entity": "publication", "iuid": "b0a2811ba2e6449a82337b715329d815", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b0a2811ba2e6449a82337b715329d815.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b0a2811ba2e6449a82337b715329d815"}}, "title": "In Situ Assembly of Choline Acetyltransferase Ligands by a Hydrothiolation Reaction Reveals Key Determinants for Inhibitor Design.", "authors": [{"family": "Wiktelius", "given": "Daniel", "initials": "D", "orcid": "0000-0002-1794-3457", "researcher": {"href": "https://publications.scilifelab.se/researcher/ecf81fa62fbd416983f9123fdd03b7f3.json"}}, {"family": "Allgardsson", "given": "Anders", "initials": "A", "orcid": "0000-0003-1566-0856", "researcher": {"href": "https://publications.scilifelab.se/researcher/51efeca68a6f48e9b950c6b956e6fe09.json"}}, {"family": "Bergstr\u00f6m", "given": "Tomas", "initials": "T"}, {"family": "Hoster", "given": "Norman", "initials": "N"}, {"family": "Akfur", "given": "Christine", "initials": "C", "orcid": "0000-0001-9078-9225", "researcher": {"href": "https://publications.scilifelab.se/researcher/1736e0091aba425b879af6053d2202a3.json"}}, {"family": "Forsgren", "given": "Nina", "initials": "N", "orcid": "0000-0003-4590-0419", "researcher": {"href": "https://publications.scilifelab.se/researcher/3499035502c24030afb987555f4fd4b2.json"}}, {"family": "Lejon", "given": "Christian", "initials": "C", "orcid": "0000-0001-8248-7374", "researcher": {"href": "https://publications.scilifelab.se/researcher/6c178dc6687141fd9c0cc555a5eb958e.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Linusson", "given": "Anna", "initials": "A", "orcid": "0000-0003-0063-8912", "researcher": {"href": "https://publications.scilifelab.se/researcher/b328908dcbaa4182a5ce01a2bd1d5ea7.json"}}, {"family": "Ekstr\u00f6m", "given": "Fredrik", "initials": "F", "orcid": "0000-0003-2483-0124", "researcher": {"href": "https://publications.scilifelab.se/researcher/f06ebb3469d54a6f973f40c66f3e7e68.json"}}], "type": "journal article", "published": "2021-01-11", "journal": {"title": "Angew. Chem. Int. Ed. Engl.", "issn": "1521-3773", "issn-l": "1433-7851", "volume": "60", "issue": "2", "pages": "813-819"}, "abstract": "The potential drug target choline acetyltransferase (ChAT) catalyses the production of the neurotransmitter acetylcholine in cholinergic neurons, T-cells, and B-cells. Herein, we show that arylvinylpyridiniums (AVPs), the most widely studied class of ChAT inhibitors, act as substrate in an unusual coenzyme A-dependent hydrothiolation reaction. This in situ synthesis yields an adduct that is the actual enzyme inhibitor. The adduct is deeply buried in the active site tunnel of ChAT and interactions with a hydrophobic pocket near the choline binding site have major implications for the molecular recognition of inhibitors. Our findings clarify the inhibition mechanism of AVPs, establish a drug modality that exploits a target-catalysed reaction between exogenous and endogenous precursors, and provide new directions for the development of ChAT inhibitors with improved potency and bioactivity.", "doi": "10.1002/anie.202011989", "pmid": "33079431", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:26:44.572Z", "modified": "2025-10-17T13:03:56.285Z"}, {"entity": "publication", "iuid": "8318f0bc755146e2b2a6dde4b2474bc6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8318f0bc755146e2b2a6dde4b2474bc6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8318f0bc755146e2b2a6dde4b2474bc6"}}, "title": "Urine Metabolite Profiles and Nutrient Intake Based on 4-Day Weighed Food Diary in Habitual Vegans, Vegetarians, and Omnivores.", "authors": [{"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M"}, {"family": "Torstensson", "given": "Terese", "initials": "T"}, {"family": "Jansson", "given": "Linda", "initials": "L"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}], "type": "journal article", "published": "2021-01-04", "journal": {"title": "J. Nutr.", "issn": "1541-6100", "volume": "151", "issue": "1", "pages": "30-39", "issn-l": "0022-3166"}, "abstract": "Increasing interest in diets excluding meat and other products of animal origin emphasizes the importance of objective and reliable methods to measure dietary exposure, to evaluate associations and causation between diet and health, and to quantify nutrient intakes in different diets.\n\nThis study aimed to investigate if NMR analysis of urine samples can serve as an objective method to discriminate vegan, vegetarian with or without fish, and omnivore diets. A secondary aim was to assess the influence of dietary nutrient intake on the metabolomics results.\n\nHealthy individuals (43 men and 75 women, age 19-57 y) complying with habitual vegan (n = 42), vegetarian (n = 25), vegetarian + fish (n = 13), or omnivore (n = 38) diets were enrolled. Data were collected on clinical phenotype and lifestyle including a 4-d weighed food diary. Urine was analyzed for metabolites by NMR spectroscopy and data normalized using probabilistic quotient normalization and Pareto-scaled before multivariate analysis. Before orthogonal projections to latent structures with discriminant analysis, participants were assigned as meat consumers or nonmeat consumers (vegans and vegetarians), vegans or nonvegans (omnivores, vegetarian, and vegetarian + fish).\n\nThe main results showed that it was possible to discriminate meat and nonmeat consumers (91% correctly classified), but discrimination between vegans and nonvegans was less rigorous (75% correctly classified). Secondary outcomes showed that reported intake of protein was higher in omnivores, and saturated fat lower and fiber higher in vegans, compared with the other groups. Discriminating metabolites were mainly related to differences in protein intake.\n\nNMR urine metabolomics appears suitable to objectively identify and predict habitual intake of meat in healthy individuals, but results should be interpreted with caution because not only food groups but also specific foods contribute to the patterns.This trial was registered at clinicaltrials.gov as NCT02039609.", "doi": "10.1093/jn/nxaa019", "pmid": "32047921", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "5734258"}, {"db": "pmc", "key": "PMC7779212"}, {"db": "ClinicalTrials.gov", "key": "NCT02039609"}], "notes": [], "created": "2020-12-11T09:15:42.419Z", "modified": "2025-10-17T13:03:56.295Z"}, {"entity": "publication", "iuid": "06cf50d84d1744a69da01d00a471afc6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/06cf50d84d1744a69da01d00a471afc6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/06cf50d84d1744a69da01d00a471afc6"}}, "title": "Identification of Small Molecules Blocking the Pseudomonas aeruginosa type III Secretion System Protein PcrV.", "authors": [{"family": "Sundin", "given": "Charlotta", "initials": "C"}, {"family": "Saleeb", "given": "Michael", "initials": "M"}, {"family": "Spjut", "given": "Sara", "initials": "S"}, {"family": "Qin", "given": "Liena", "initials": "L"}, {"family": "Elofsson", "given": "Mikael", "initials": "M", "orcid": "0000-0002-3219-4669", "researcher": {"href": "https://publications.scilifelab.se/researcher/df784b56c1524f4ba4ac477f01f77aa2.json"}}], "type": "journal article", "published": "2021-01-04", "journal": {"title": "Biomolecules", "issn": "2218-273X", "volume": "11", "issue": "1", "issn-l": null}, "abstract": "Pseudomonas aeruginosa is an opportunistic bacterial pathogen that employs its type III secretion system (T3SS) during the acute phase of infection to translocate cytotoxins into the host cell cytoplasm to evade the immune system. The PcrV protein is located at the tip of the T3SS, facilitates the integration of pore-forming proteins into the eukaryotic cell membrane, and is required for translocation of cytotoxins into the host cell. In this study, we used surface plasmon resonance screening to identify small molecule binders of PcrV. A follow-up structure-activity relationship analysis resulted in PcrV binders that protect macrophages in a P. aeruginosa cell-based infection assay. Treatment of P. aeruginosa infections is challenging due to acquired, intrinsic, and adaptive resistance in addition to a broad arsenal of virulence systems such as the T3SS. Virulence blocking molecules targeting PcrV constitute valuable starting points for development of next generation antibacterials to treat infections caused by P. aeruginosa.", "doi": "10.3390/biom11010055", "pmid": "33406810", "labels": {"Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7824769"}, {"db": "pii", "key": "biom11010055"}], "notes": [], "created": "2021-12-05T14:17:48.816Z", "modified": "2025-10-17T13:04:28.201Z"}, {"entity": "publication", "iuid": "3ba256f3327c4184b8a3a529f4f61546", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3ba256f3327c4184b8a3a529f4f61546.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3ba256f3327c4184b8a3a529f4f61546"}}, "title": "On the interference of urea with CO2/CO32- chemistry of cellulose model solutions in NaOH(aq).", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M", "orcid": "0000-0002-7878-4656", "researcher": {"href": "https://publications.scilifelab.se/researcher/3ece15c0d32a442788004a1937700838.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Hasani", "given": "Merima", "initials": "M", "orcid": "0000-0002-2501-9918", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1fc96a9c4454a838585784e677173af.json"}}], "type": "journal article", "published": "2021-01-01", "journal": {"title": "Carbohydr Polym", "issn": "1879-1344", "volume": "251", "pages": "117059", "issn-l": "0144-8617"}, "abstract": "The CO2/CO32- chemistry of the cellulose/NaOH(aq) solutions has been recently reported to comprise a CO2 incorporation through formation of a transient cellulose carbonate intermediate along with cellulose - CO32- interactions. This work explores on molecular interactions arising when this chemistry is brought together with urea, the most common stabiliser of these solutions. 1H, 13C and steady-state heteronuclear Overhauser effect NMR studies on the cellulose analogues (methyl-\u03b2-glucopyranoside (\u03b2-MeO-Glcp) and microcrystalline cellulose), combined with pH and ATR-FTIR measurements, reveal concurrent interactions of urea with both CO2 and CO32-- leading to increased uptake of CO2 and a buffering effect. Yet, regardless of the presence of urea, the route of conversion from CO2 to CO32-, whether going through reaction with the carbohydrate alkoxides or OH-, is likely to determine the chemical environment of the formed CO32-. These findings shed a new light on rather overlooked, albeit prominent, interactions in these solutions with the readily absorbed air CO2, essential for further development and implementation, whether towards regenerated and modified cellulose or CO2-capturing concepts.", "doi": "10.1016/j.carbpol.2020.117059", "pmid": "33142611", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0144-8617(20)31232-7"}], "notes": [], "created": "2021-07-02T14:05:31.111Z", "modified": "2025-10-17T13:03:56.316Z"}, {"entity": "publication", "iuid": "90d04e62a51b4912bd2650b28270675f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/90d04e62a51b4912bd2650b28270675f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/90d04e62a51b4912bd2650b28270675f"}}, "title": "Sucrose synthase determines carbon allocation in developing wood and alters carbon flow at the whole tree level in aspen.", "authors": [{"family": "Dominguez", "given": "Pia Guadalupe", "initials": "PG", "orcid": "0000-0003-0413-2273", "researcher": {"href": "https://publications.scilifelab.se/researcher/7e1be4b0d59547b38cee663257611bb7.json"}}, {"family": "Donev", "given": "Evgeniy", "initials": "E", "orcid": "0000-0002-7279-0481", "researcher": {"href": "https://publications.scilifelab.se/researcher/26467c84e2664b4980a4ed04335860ad.json"}}, {"family": "Derba-Maceluch", "given": "Marta", "initials": "M", "orcid": "0000-0002-8034-3630", "researcher": {"href": "https://publications.scilifelab.se/researcher/a5be452cef9048e19a08fa8043b74329.json"}}, {"family": "B\u00fcnder", "given": "Anne", "initials": "A"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M", "orcid": "0000-0002-0903-6662", "researcher": {"href": "https://publications.scilifelab.se/researcher/2db0f81a369741b0847c6f79746d82aa.json"}}, {"family": "Tom\u00e1\u0161kov\u00e1", "given": "Ivana", "initials": "I", "orcid": "0000-0001-6219-5980", "researcher": {"href": "https://publications.scilifelab.se/researcher/7db4cb913aef4ca9bfb9da3ddf0c0c70.json"}}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ", "orcid": "0000-0001-6817-1031", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9bf45f4790e4360b19ec021469cfad2.json"}}, {"family": "Niittyl\u00e4", "given": "Totte", "initials": "T", "orcid": "0000-0001-8029-1503", "researcher": {"href": "https://publications.scilifelab.se/researcher/f2b8823dc6cf44eaa309fcf157b1f28a.json"}}], "type": "journal article", "published": "2021-01-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "issn-l": "0028-646X", "volume": "229", "issue": "1", "pages": "186-198"}, "abstract": "Despite the ecological and industrial importance of biomass accumulation in wood, the control of carbon (C) allocation to this tissue and to other tree tissues remain poorly understood. We studied sucrose synthase (SUS) to clarify its role in biomass formation and C metabolism at the whole tree level in hybrid aspen (Populus tremula \u00d7 tremuloides). To this end, we analysed source leaves, phloem, developing wood, and roots of SUSRNAi trees using a combination of metabolite profiling, 13 CO2 pulse labelling experiments, and long-term field experiments. The glasshouse grown SUSRNAi trees exhibited a mild stem phenotype together with a reduction in wood total C. The 13 CO2 pulse labelling experiments showed an alteration in the C flow in all the analysed tissues, indicating that SUS affects C metabolism at the whole tree level. This was confirmed when the SUSRNAi trees were grown in the field over a 5-yr period; their stem height, diameter and biomass were substantially reduced. These results establish that SUS influences C allocation to developing wood, and that it affects C metabolism at the whole tree level.", "doi": "10.1111/nph.16721", "pmid": "32491203", "labels": {"Swedish Metabolomics Centre": null, "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-01-12T14:42:06.482Z", "modified": "2025-10-17T13:03:56.326Z"}, {"entity": "publication", "iuid": "25a5312a2d154b329aae38dcc7bc20f4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/25a5312a2d154b329aae38dcc7bc20f4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/25a5312a2d154b329aae38dcc7bc20f4"}}, "title": "Heteroleptic Bismuth(III) Dithiocarbamato-Chlorido Complexes of [Bi(S2CNR2)Cl2] and [Bi(S2CNR2)2Cl] (R = C3H7, iso-C4H9): Preparation, 1D Polymer Structures, Heteronuclear (13C, 15N) CP MAS NMR, and Thermal Behavior", "authors": [{"family": "Novikova", "given": "E V", "initials": "EV"}, {"family": "Isakovskaya", "given": "K L", "initials": "KL"}, {"family": "Antzutkin", "given": "O N", "initials": "ON"}, {"family": "Ivanov", "given": "A V", "initials": "AV"}], "type": "journal-article", "published": "2021-01-00", "journal": {"title": "Russ J Coord Chem", "issn": "1070-3284", "volume": "47", "issue": "1", "pages": "43-51", "issn-l": null}, "abstract": null, "doi": "10.1134/s1070328421010036", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-05T14:14:39.954Z", "modified": "2025-10-17T13:03:56.337Z"}, {"entity": "publication", "iuid": "5d7f4ca11e5f4dc69060e6d91aa090d2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5d7f4ca11e5f4dc69060e6d91aa090d2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5d7f4ca11e5f4dc69060e6d91aa090d2"}}, "title": "Effects of operational conditions on auto-catalyzed and sulfuric-acid-catalyzed hydrothermal pretreatment of sugarcane bagasse at different severity factor", "authors": [{"family": "Ilanidis", "given": "Dimitrios", "initials": "D"}, {"family": "Stagge", "given": "Stefan", "initials": "S"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mart\u00edn", "given": "Carlos", "initials": "C"}], "type": "journal-article", "published": "2021-01-00", "journal": {"title": "Industrial Crops and Products", "issn": "0926-6690", "volume": "159", "issue": null, "pages": "113077", "issn-l": null}, "abstract": null, "doi": "10.1016/j.indcrop.2020.113077", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:27:46.189Z", "modified": "2025-10-17T13:03:56.356Z"}, {"entity": "publication", "iuid": "d945de6b8390445b8763d5d036bd6490", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d945de6b8390445b8763d5d036bd6490.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d945de6b8390445b8763d5d036bd6490"}}, "title": "\u2018Lignin and extractives first\u2019 conversion of lignocellulosic residual streams using UV light from LEDs", "authors": [{"family": "Hynynen", "given": "Jonna", "initials": "J"}, {"family": "Riddell", "given": "Alexander", "initials": "A"}, {"family": "Achour", "given": "Abdenour", "initials": "A"}, {"family": "Takacs", "given": "Zoltan", "initials": "Z"}, {"family": "Wallin", "given": "Mats", "initials": "M"}, {"family": "Park\u00e5s", "given": "Jim", "initials": "J"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2021-00-00", "journal": {"title": "Green Chem.", "issn": "1463-9262", "volume": "23", "issue": "20", "pages": "8251-8259", "issn-l": null}, "abstract": null, "doi": "10.1039/d1gc02543k", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2021-12-08T15:52:04.589Z", "modified": "2025-10-17T13:03:56.389Z"}, {"entity": "publication", "iuid": "ed9dfb96ce7b4525960909d2a2186e16", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ed9dfb96ce7b4525960909d2a2186e16.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ed9dfb96ce7b4525960909d2a2186e16"}}, "title": "Resolution enhancement in NMR spectra by deconvolution with compressed sensing reconstruction.", "authors": [{"family": "Kazimierczuk", "given": "Krzysztof", "initials": "K", "orcid": "0000-0001-9585-1737", "researcher": {"href": "https://publications.scilifelab.se/researcher/ad35e5f050384e6c94bc2d06066a1cf6.json"}}, {"family": "Kasprzak", "given": "Pawe\u0142", "initials": "P", "orcid": "0000-0001-7387-4284", "researcher": {"href": "https://publications.scilifelab.se/researcher/aa6e68d3b1d442efb5418ee75f8f54d0.json"}}, {"family": "Georgoulia", "given": "Panagiota S", "initials": "PS", "orcid": "0000-0003-4573-8052", "researcher": {"href": "https://publications.scilifelab.se/researcher/419e2b2c66404881b3e7a51dbd47fcdb.json"}}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I", "orcid": "0000-0001-8873-8381", "researcher": {"href": "https://publications.scilifelab.se/researcher/b8f4fca92f6143aea4378e5e081339ca.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}, {"family": "Isaksson", "given": "Linn\u00e9a", "initials": "L"}, {"family": "Gustavsson", "given": "Emil", "initials": "E", "orcid": "0000-0003-0166-1786", "researcher": {"href": "https://publications.scilifelab.se/researcher/474b967a7726414288142c12b7b9dc3f.json"}}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S", "orcid": "0000-0002-6961-8015", "researcher": {"href": "https://publications.scilifelab.se/researcher/3f1519bb234b43c6a13833b04e6720b8.json"}}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal article", "published": "2020-12-04", "journal": {"title": "Chem. Commun. (Camb.)", "issn": "1364-548X", "volume": "56", "issue": "93", "pages": "14585-14588", "issn-l": "1359-7345"}, "abstract": "NMR spectroscopy is one of the basic tools for molecular structure elucidation. Unfortunately, the resolution of the spectra is often limited by inter-nuclear couplings. The existing workarounds often alleviate the problem by trading it for another deficiency, such as spectral artefacts or difficult sample preparation and, thus, are rarely used. We suggest an approach using the coupling deconvolution in the framework of compressed sensing (CS) spectra processing that leads to a major increase in resolution, sensitivity, and overall quality of NUS reconstruction. A new mathematical description of the decoupling by deconvolution explains the effects of thermal noise and reveals a relation with the underlying assumption of the CS. The gain in resolution and sensitivity for challenging molecular systems is demonstrated for the key HNCA experiment used for protein backbone assignment applied to two large proteins: intrinsically disordered 441-residue Tau and a 509-residue globular bacteriophytochrome fragment. The approach will be valuable in a multitude of chemistry applications, where NMR experiments are compromised by the homonuclear scalar coupling.", "doi": "10.1039/d0cc06188c", "pmid": "33146166", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:16:11.124Z", "modified": "2025-10-17T13:03:56.405Z"}, {"entity": "publication", "iuid": "c1ad66f306e5476dab917903696bc964", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c1ad66f306e5476dab917903696bc964.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c1ad66f306e5476dab917903696bc964"}}, "title": "Solid-state NMR methods for studying membrane systems", "authors": [{"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}, {"family": "Williamson", "given": "Philip", "initials": "P", "orcid": "0000-0002-0231-8640", "researcher": {"href": "https://publications.scilifelab.se/researcher/034a75ccf4884c4ba4b2f9962734d693.json"}}], "type": "book-chapter", "published": "2020-12-01", "journal": {"title": "ISBN: 978-0-7503-2530-1", "issn": "ISBN: 978-0-7503-2530-1", "issn-l": null, "volume": null, "issue": null, "pages": "1-1-1-30"}, "abstract": null, "doi": "10.1088/978-0-7503-2532-5ch1", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-12-09T15:43:56.786Z", "modified": "2025-12-18T20:05:56.380Z"}, {"entity": "publication", "iuid": "3a8b58501bd641d4864a5fcdfb493d87", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3a8b58501bd641d4864a5fcdfb493d87.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3a8b58501bd641d4864a5fcdfb493d87"}}, "title": "Methane potentials and organic matter characterization of wood fibres from pulp and paper mills: The influence of raw material, pulping process and bleaching technique", "authors": [{"family": "Ekstrand", "given": "E M", "initials": "EM", "orcid": "0000-0001-5260-1826", "researcher": {"href": "https://publications.scilifelab.se/researcher/ef4387c4ab354adfa02edecbe3c6147c.json"}}, {"family": "Hedenstr\u00f6m", "given": "M", "initials": "M"}, {"family": "Svensson", "given": "B H", "initials": "BH"}, {"family": "Shakeri Yekta", "given": "S", "initials": "S"}, {"family": "Bj\u00f6rn", "given": "A", "initials": "A"}], "type": "journal-article", "published": "2020-12-00", "journal": {"title": "Biomass and Bioenergy", "issn": "0961-9534", "volume": "143", "issue": null, "pages": "105824", "issn-l": null}, "abstract": null, "doi": "10.1016/j.biombioe.2020.105824", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:26:41.107Z", "modified": "2025-10-17T13:03:56.460Z"}, {"entity": "publication", "iuid": "42d4c81543004808bb8e0671da16b03f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/42d4c81543004808bb8e0671da16b03f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/42d4c81543004808bb8e0671da16b03f"}}, "title": "One-Pot, Metal-Free Synthesis of Dimethyl Carbonate from CO2 at Room Temperature", "authors": [{"family": "Khokarale", "given": "Santosh Govind", "initials": "SG"}, {"family": "Bui", "given": "Thai Q", "initials": "TQ"}, {"family": "Mikkola", "given": "Jyri Pekka", "initials": "JP"}], "type": "journal-article", "published": "2020-11-13", "journal": {"title": "Sustainable Chemistry", "issn": "2673-4079", "volume": "1", "issue": "3", "pages": "298-314", "issn-l": "2673-4079"}, "abstract": null, "doi": "10.3390/suschem1030020", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:27:49.757Z", "modified": "2025-10-17T13:03:56.468Z"}, {"entity": "publication", "iuid": "2e4d96d8328443b0b3a16151c314efa5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2e4d96d8328443b0b3a16151c314efa5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2e4d96d8328443b0b3a16151c314efa5"}}, "title": "Metabolomics of Interstitial Fluid, Plasma and Urine in Patients with Arterial Hypertension: New Insights into the Underlying Mechanisms.", "authors": [{"family": "Chachaj", "given": "Angelika", "initials": "A", "orcid": "0000-0001-8087-8005", "researcher": {"href": "https://publications.scilifelab.se/researcher/9e8abfb66d2e45578144baa9cbfee9fc.json"}}, {"family": "Matkowski", "given": "Rafa\u0142", "initials": "R", "orcid": "0000-0002-1705-5097", "researcher": {"href": "https://publications.scilifelab.se/researcher/e86797f5093f4eda8753b17c034108e6.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}, {"family": "Szuba", "given": "Andrzej", "initials": "A", "orcid": "0000-0002-7555-6201", "researcher": {"href": "https://publications.scilifelab.se/researcher/f45f54a728204a209d6e622f8560e470.json"}}, {"family": "Dudka", "given": "Ilona", "initials": "I", "orcid": "0000-0002-0153-7278", "researcher": {"href": "https://publications.scilifelab.se/researcher/6a9e0f8a4a624a259c75718ad90a5626.json"}}], "type": "journal article", "published": "2020-11-11", "journal": {"title": "Diagnostics", "issn": "2075-4418", "volume": "10", "issue": "11", "pages": "936", "issn-l": "2075-4418"}, "abstract": "There is growing evidence that lymphatic system plays a pivotal role in the pathogenesis of hypertension. Here, for the first time, the metabolome of interstitial fluid is analyzed in patients with arterial hypertension. Due to ethical issues to obtain human interstitial fluid samples, this study included only oncological patients after axillary lymph node dissection (ALND). These patients were matched into hypertensive (n = 29) and normotensive (n = 35) groups with similar oncological status. Simultaneous evaluation of interstitial fluid, plasma, and urine was obtained by combining high-resolution proton nuclear magnetic resonance (1H NMR) spectroscopy with chemometric analysis. Orthogonal partial least squares discriminant analysis (OPLS-DA) provided a clear differentiation between the hypertension and normotensive group, with the discrimination visible in each biofluid. In interstitial fluid nine potential metabolomic biomarkers for hypertension could be identified (creatinine, proline, pyroglutamine, glycine, alanine, 1-methylhistidine, the lysyl group of albumin, threonine, lipids), seven distinct markers in plasma (creatinine, mannose, isobutyrate, glycine, alanine, lactate, acetate, ornithine), and seven respectively in urine (methylmalonate, citrulline, phenylacetylglycine, fumarate, citrate, 1-methylnicotinamide, trans-aconitate). Biomarkers in plasma and urine allowed for the identification of specific biochemical pathways involved in hypertension, as previously suggested. Analysis of the interstitial fluid metabolome provided additional biomarkers compared to plasma or urine. Those biomarkers reflected primarily alterations in the metabolism of lipids and amino acids, and indicated increased levels of oxidative stress/inflammation in patients with hypertension.", "doi": "10.3390/diagnostics10110936", "pmid": "33187152", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "diagnostics10110936"}, {"db": "pmc", "key": "PMC7698256"}], "notes": [], "created": "2020-11-24T20:28:46.271Z", "modified": "2025-10-17T13:03:56.476Z"}, {"entity": "publication", "iuid": "16bb63c3f796465f82d6e2b051fffa87", "links": {"self": {"href": "https://publications.scilifelab.se/publication/16bb63c3f796465f82d6e2b051fffa87.json"}, "display": {"href": "https://publications.scilifelab.se/publication/16bb63c3f796465f82d6e2b051fffa87"}}, "title": "Impacts of thermal fluctuations on heat tolerance and its metabolomic basis in Arabidopsis thaliana, Drosophila melanogaster, and Orchesella cincta.", "authors": [{"family": "Noer", "given": "Natasja Krog", "initials": "NK", "orcid": "0000-0002-4430-0342", "researcher": {"href": "https://publications.scilifelab.se/researcher/94c4e99bfcd84fd1a8d17685faacc6f3.json"}}, {"family": "Pagter", "given": "Majken", "initials": "M"}, {"family": "Bahrndorff", "given": "Simon", "initials": "S"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Kristensen", "given": "Torsten Nygaard", "initials": "TN"}], "type": "journal article", "published": "2020-10-29", "journal": {"title": "PLoS ONE", "issn": "1932-6203", "volume": "15", "issue": "10", "pages": "e0237201", "issn-l": "1932-6203"}, "abstract": "Temperature varies on a daily and seasonal scale and thermal fluctuations are predicted to become even more pronounced under future climate changes. Studies suggest that plastic responses are crucial for species' ability to cope with thermal stress including variability in temperature, but most often laboratory studies on thermal adaptation in plant and ectotherm organisms are performed at constant temperatures and few species included. Recent studies using fluctuating thermal regimes find that thermal performance is affected by both temperature mean and fluctuations, and that plastic responses likely will differ between species according to life strategy and selective past. Here we investigate how acclimation to fluctuating or constant temperature regimes, but with the same mean temperature, impact on heat stress tolerance across a plant (Arabidopsis thaliana) and two arthropod species (Orchesella cincta and Drosophila melanogaster) inhabiting widely different thermal microhabitats and with varying capability for behavioral stress avoidance. Moreover, we investigate the underlying metabolic responses of acclimation using NMR metabolomics. We find increased heat tolerance for D. melanogaster and A. thaliana exposed to fluctuating acclimation temperatures, but not for O. cincta. The response was most pronounced for A. thaliana, which also showed a stronger metabolome response to thermal fluctuations than both arthropods. Generally, sugars were more abundant across A. thaliana and D. melanogaster when exposed to fluctuating compared to constant temperature, whereas amino acids were less abundant. This pattern was not evident for O. cincta, and generally we do not find much evidence for similar metabolomics responses to fluctuating temperature acclimation across species. Differences between the investigated species' ecology and different ability to behaviorally thermoregulate may have shaped their physiological responses to thermal fluctuations.", "doi": "10.1371/journal.pone.0237201", "pmid": "33119606", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7595314"}, {"db": "pii", "key": "PONE-D-20-22152"}], "notes": [], "created": "2023-05-31T16:22:58.072Z", "modified": "2025-10-17T13:03:56.485Z"}, {"entity": "publication", "iuid": "c46844a0633944c99b1408c2c833442e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c46844a0633944c99b1408c2c833442e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c46844a0633944c99b1408c2c833442e"}}, "title": "UvrD helicase-RNA polymerase interactions are governed by UvrD's carboxy-terminal Tudor domain.", "authors": [{"family": "Kawale", "given": "Ashish A", "initials": "AA", "orcid": "0000-0002-5074-680X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b286129785b441c793dc1ba8f1d09dd2.json"}}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}], "type": "journal article", "published": "2020-10-23", "journal": {"title": "Commun Biol", "issn": "2399-3642", "volume": "3", "issue": "1", "pages": "607", "issn-l": "2399-3642"}, "abstract": "All living organisms have to cope with the constant threat of genome damage by UV light and other toxic reagents. To maintain the integrity of their genomes, organisms developed a variety of DNA repair pathways. One of these, the Transcription Coupled DNA-Repair (TCR) pathway, is triggered by stalled RNA Polymerase (RNAP) complexes at DNA damage sites on actively transcribed genes. A recently elucidated bacterial TCR pathway employs the UvrD helicase pulling back stalled RNAP complexes from the damage, stimulating recruitment of the DNA-repair machinery. However, structural and functional aspects of UvrD's interaction with RNA Polymerase remain elusive. Here we used advanced solution NMR spectroscopy to investigate UvrD's role within the TCR, identifying that the carboxy-terminal region of the UvrD helicase facilitates RNAP interactions by adopting a Tudor-domain like fold. Subsequently, we functionally analyzed this domain, identifying it as a crucial component for the UvrD-RNAP interaction besides having nucleic-acid affinity.", "doi": "10.1038/s42003-020-01332-2", "pmid": "33097771", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s42003-020-01332-2"}, {"db": "pmc", "key": "PMC7585439"}], "notes": [], "created": "2020-12-11T09:10:27.274Z", "modified": "2025-10-17T13:03:56.528Z"}, {"entity": "publication", "iuid": "e202d7f45983406db8e9f04f3f572696", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e202d7f45983406db8e9f04f3f572696.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e202d7f45983406db8e9f04f3f572696"}}, "title": "Discovery of USP7 small-molecule allosteric inhibitors.", "authors": [{"family": "Engstr\u00f6m", "given": "Olof", "initials": "O"}, {"family": "Belda", "given": "Oscar", "initials": "O"}, {"family": "Kullman-Magnusson", "given": "Mari", "initials": "M"}, {"family": "Rapp", "given": "Mikaela", "initials": "M"}, {"family": "B\u00f6hm", "given": "Kerstin", "initials": "K"}, {"family": "Paul", "given": "Ralf", "initials": "R"}, {"family": "Henderson", "given": "Ian", "initials": "I"}, {"family": "Derbyshire", "given": "Dean", "initials": "D"}, {"family": "Karlstr\u00f6m", "given": "Sofia", "initials": "S"}, {"family": "Parkes", "given": "Kevin E B", "initials": "KEB"}, {"family": "Zhao", "given": "Hongtao", "initials": "H", "orcid": "0000-0002-9318-1052", "researcher": {"href": "https://publications.scilifelab.se/researcher/84eabf78ece645598d2317049bfa38a4.json"}}], "type": "journal article", "published": "2020-10-15", "journal": {"title": "Bioorg. Med. Chem. Lett.", "issn": "1464-3405", "volume": "30", "issue": "20", "pages": "127471", "issn-l": "0960-894X"}, "abstract": "Ubiquitin specific protease-7 (USP7) is considered an attractive target for cancer therapy by promoting degradation of the tumor suppressor p53 and negatively affecting the immune response to tumors. However, the development of selective non-covalent USP7 inhibitors has proven challenging. In this work we report the NMR characterization of a weak binder from SPR screening of an in-house fragment library which reveals that it binds to the allosteric palm site of the catalytic domain. Molecular modeling combined with 1HNMR saturation transfer difference and NOESY experiments enabled structure-based design of additional compounds showing IC50 values in the low-micromolar range with good selectivity over the closest homolog USP47. The most potent analogue represents a promising starting point for the development of novel, selective USP7 inhibitors.", "doi": "10.1016/j.bmcl.2020.127471", "pmid": "32781219", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0960-894X(20)30582-5"}], "notes": [], "created": "2020-12-11T09:13:08.944Z", "modified": "2025-10-17T13:03:56.617Z"}, {"entity": "publication", "iuid": "81e7c7a8721c401db24730496b0fb38d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/81e7c7a8721c401db24730496b0fb38d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/81e7c7a8721c401db24730496b0fb38d"}}, "title": "Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3.", "authors": [{"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Dulko-Smith", "given": "Beata", "initials": "B"}, {"family": "Goodman", "given": "Jack", "initials": "J"}, {"family": "Rosselin", "given": "Marie", "initials": "M"}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Hedberg", "given": "Christian", "initials": "C"}, {"family": "Nam", "given": "Kwangho", "initials": "K", "orcid": "0000-0003-0723-7839", "researcher": {"href": "https://publications.scilifelab.se/researcher/29b33d801f244b6aac48a9d626962770.json"}}, {"family": "Sauer-Eriksson", "given": "A Elisabeth", "initials": "AE", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2020-09-29", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "59", "issue": "38", "pages": "3570-3581", "issn-l": "0006-2960"}, "abstract": "ATP and GTP are exceptionally important molecules in biology with multiple, and often discrete, functions. Therefore, enzymes that bind to either of them must develop robust mechanisms to selectively utilize one or the other. Here, this specific problem is addressed by molecular studies of the human NMP kinase AK3, which uses GTP to phosphorylate AMP. AK3 plays an important role in the citric acid cycle, where it is responsible for GTP/GDP recycling. By combining a structural biology approach with functional experiments, we present a comprehensive structural and mechanistic understanding of the enzyme. We discovered that AK3 functions by recruitment of GTP to the active site, while ATP is rejected and nonproductively bound to the AMP binding site. Consequently, ATP acts as an inhibitor with respect to GTP and AMP. The overall features with specific recognition of the correct substrate and nonproductive binding by the incorrect substrate bear a strong similarity to previous findings for the ATP specific NMP kinase adenylate kinase. Taken together, we are now able to provide the fundamental principles for GTP and ATP selectivity in the large NMP kinase family. As a side-result originating from nonlinearity of chemical shifts in GTP and ATP titrations, we find that protein surfaces offer a general and weak binding affinity for both GTP and ATP. These nonspecific interactions likely act to lower the available intracellular GTP and ATP concentrations and may have driven evolution of the Michaelis constants of NMP kinases accordingly.", "doi": "10.1021/acs.biochem.0c00549", "pmid": "32822537", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC8325564"}, {"db": "mid", "key": "NIHMS1725248"}], "notes": [], "created": "2020-11-24T20:29:24.742Z", "modified": "2025-10-17T13:03:56.627Z"}, {"entity": "publication", "iuid": "83bfe5d1d31a4dd282c21d70ba3a05f7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/83bfe5d1d31a4dd282c21d70ba3a05f7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/83bfe5d1d31a4dd282c21d70ba3a05f7"}}, "title": "Macrocyclization of bis-indole quinolines for selective stabilization of G-quadruplex DNA structures.", "authors": [{"family": "Das", "given": "Rabindra Nath", "initials": "RN", "orcid": "0000-0001-6347-2169", "researcher": {"href": "https://publications.scilifelab.se/researcher/fec8d8bcbe8648258cfbab86693c77c6.json"}}, {"family": "Andr\u00e9asson", "given": "M\u00e5ns", "initials": "M", "orcid": "0000-0001-8089-2333", "researcher": {"href": "https://publications.scilifelab.se/researcher/7345c9c952d84801ad8334e3742ab7ec.json"}}, {"family": "Kumar", "given": "Rajendra", "initials": "R", "orcid": "0000-0002-7268-9519", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ba57d44c650444aa51a030541d3bba7.json"}}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}], "type": "journal article", "published": "2020-09-16", "journal": {"title": "Chem. Sci.", "issn": "2041-6520", "volume": "11", "issue": "38", "pages": "10529-10537", "issn-l": null}, "abstract": "The recognition of G-quadruplex (G4) DNA structures as important regulatory elements in biological mechanisms, and the connection between G4s and the evolvement of different diseases, has sparked interest in developing small organic molecules targeting G4s. However, such compounds often lack drug-like properties and selectivity. Here, we describe the design and synthesis of a novel class of macrocyclic bis-indole quinolines based on their non-macrocyclic lead compounds. The effects of the macrocyclization on the ability to interact with G4 DNA structures were investigated using biophysical assays and molecular dynamic simulations. Overall, this revealed compounds with potent abilities to interact with and stabilize G4 structures and a clear selectivity for both G4 DNA over dsDNA and for parallel/hybrid G4 topologies, which could be attributed to the macrocyclic structure. Moreover, we obtained knowledge about the structure-activity relationship of importance for the macrocyclic design and how structural modifications could be made to construct improved macrocyclic compounds. Thus, the macrocyclization of G4 ligands can serve as a basis for the optimization of research tools to study G4 biology and potential therapeutics targeting G4-related diseases.", "doi": "10.1039/d0sc03519j", "pmid": "34094311", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "d0sc03519j"}, {"db": "pmc", "key": "PMC8162405"}], "notes": [], "created": "2020-11-24T20:27:43.691Z", "modified": "2025-10-17T13:03:56.637Z"}, {"entity": "publication", "iuid": "025e768a51504535a00b3757d24df6d1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/025e768a51504535a00b3757d24df6d1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/025e768a51504535a00b3757d24df6d1"}}, "title": "Prenylated Flavonoids from the Roots of Tephrosia rhodesica.", "authors": [{"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Muiva-Mutisya", "given": "Lois", "initials": "L"}, {"family": "Bogaerts", "given": "Jonathan", "initials": "J"}, {"family": "Duffy", "given": "Sandra", "initials": "S"}, {"family": "Valkonen", "given": "Arto", "initials": "A", "orcid": "0000-0003-2806-3807", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab27a4a2b3da4f85a4068024ae0bd4ca.json"}}, {"family": "Heydenreich", "given": "Matthias", "initials": "M"}, {"family": "Avery", "given": "Vicky M", "initials": "VM"}, {"family": "Rissanen", "given": "Kari", "initials": "K", "orcid": "0000-0002-7282-8419", "researcher": {"href": "https://publications.scilifelab.se/researcher/0fbf32c0cbe34b069a07be5e23a3e638.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Yenesew", "given": "Abiy", "initials": "A"}], "type": "journal article", "published": "2020-08-28", "journal": {"title": "J. Nat. Prod.", "issn": "1520-6025", "volume": "83", "issue": "8", "pages": "2390-2398", "issn-l": "0163-3864"}, "abstract": "Five new compounds-rhodimer (1), rhodiflavan A (2), rhodiflavan B (3), rhodiflavan C (4), and rhodacarpin (5)-along with 16 known secondary metabolites, were isolated from the CH2Cl2-CH3OH (1:1) extract of the roots of Tephrosia rhodesica. They were identified by NMR spectroscopic, mass spectrometric, X-ray crystallographic, and ECD spectroscopic analyses. The crude extract and the isolated compounds 2-5, 9, 15, and 21 showed activity (100% at 10 \u03bcg and IC50 = 5-15 \u03bcM) against the chloroquine-sensitive (3D7) strain of Plasmodium falciparum.", "doi": "10.1021/acs.jnatprod.0c00245", "pmid": "32790306", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7460544"}], "notes": [], "created": "2023-05-31T16:25:54.732Z", "modified": "2025-10-17T13:03:56.647Z"}, {"entity": "publication", "iuid": "81f8017172254c37a519f7c4ef21984f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/81f8017172254c37a519f7c4ef21984f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/81f8017172254c37a519f7c4ef21984f"}}, "title": "The Relation Between Position and Chemical Composition of Bis-Indole Substituents Determines Their Interactions with G-Quadruplex DNA.", "authors": [{"family": "Prasad", "given": "Bagineni", "initials": "B", "orcid": "0000-0002-8498-1250", "researcher": {"href": "https://publications.scilifelab.se/researcher/6eaf800ddfd04f5aaa7b29802fe433d2.json"}}, {"family": "Das", "given": "Rabindra Nath", "initials": "RN", "orcid": "0000-0001-6347-2169", "researcher": {"href": "https://publications.scilifelab.se/researcher/fec8d8bcbe8648258cfbab86693c77c6.json"}}, {"family": "Jamroskovic", "given": "Jan", "initials": "J", "orcid": "0000-0001-6871-7663", "researcher": {"href": "https://publications.scilifelab.se/researcher/154847e2f84f4336a07e219fac6db2f9.json"}}, {"family": "Kumar", "given": "Rajendra", "initials": "R", "orcid": "0000-0002-7268-9519", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ba57d44c650444aa51a030541d3bba7.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}], "type": "journal article", "published": "2020-08-03", "journal": {"title": "Chemistry", "issn": "1521-3765", "volume": "26", "issue": "43", "pages": "9561-9572", "issn-l": "0947-6539"}, "abstract": "G-quadruplex (G4) DNA structures are linked to fundamental biological processes and human diseases, which has triggered the development of compounds that affect these DNA structures. However, more knowledge is needed about how small molecules interact with G4 DNA structures. This study describes the development of a new class of bis-indoles (3,3-diindolyl-methyl derivatives) and detailed studies of how they interact with G4 DNA using orthogonal assays, biophysical techniques, and computational studies. This revealed compounds that strongly bind and stabilize G4 DNA structures, and detailed binding interactions which for example, show that charge variance can play a key role in G4 DNA binding. Furthermore, the structure-activity relationships generated opened the possibilities to replace or introduce new substituents on the core structure, which is of key importance to optimize compound properties or introduce probes to further expand the possibilities of these compounds as tailored research tools to study G4 biology.", "doi": "10.1002/chem.202000579", "pmid": "32187406", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7497243"}], "notes": [], "created": "2020-03-30T11:43:49.969Z", "modified": "2025-10-17T13:03:56.658Z"}, {"entity": "publication", "iuid": "c8306d328e0642fb94ee6dfdde1c5505", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c8306d328e0642fb94ee6dfdde1c5505.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c8306d328e0642fb94ee6dfdde1c5505"}}, "title": "A novel recombinant expression and purification approach for the full-length anti-apoptotic membrane protein Bcl-2.", "authors": [{"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Mushtaq", "given": "Ameeq Ul", "initials": "AU"}, {"family": "Dingeldein", "given": "Artur", "initials": "A"}, {"family": "Wallgren", "given": "Marcus", "initials": "M"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2020-08-00", "journal": {"title": "Protein Expression and Purification", "issn": "1096-0279", "volume": "172", "issue": null, "pages": "105628", "issn-l": "1046-5928"}, "abstract": "Programmed cell death (apoptosis) is an essential mechanism in life that tightly regulates embryogenesis and removal of harmful cells. Besides an extrinsic pathway, an intrinsic (mitochondrial) apoptotic pathway exists where mitochondria are actively involved in cellular clearance in response to internal stress signals. Pro-apoptotic (death) and anti-apoptotic (survival) members of the B cell CLL/lymphoma-2 (Bcl-2) protein family meet at the mitochondrion's surface where they accurately regulate apoptosis. Overexpression of the anti-apoptotic Bcl-2 protein is a hallmark for many types of cancers and in particular for many treatment resistant tumors. Bcl-2 is a membrane protein residing in the mitochondrial outer membrane. Due to its typical membrane protein features including very limited solubility, it is difficult to express and to purify. Therefore, most biophysical and structural studies have used truncated, soluble versions. However, to understand its membrane-coupled function and structure, access to sufficient amount of full-length human Bcl-2 protein is a necessity. Here, we present a novel, E. coli based approach for expression and purification of preparative amounts of the full-length human isoform 2 of Bcl-2 (Bcl-2(2)), solubilized in detergent micelles, which allows for easy exchange of the detergent.", "doi": "10.1016/j.pep.2020.105628", "pmid": "32209420", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S1046-5928(20)30128-5"}], "notes": [], "created": "2020-03-30T11:34:44.377Z", "modified": "2025-10-17T13:03:56.671Z"}, {"entity": "publication", "iuid": "8d1eb5eb8a724e6eb65c2e12e279b329", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8d1eb5eb8a724e6eb65c2e12e279b329.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8d1eb5eb8a724e6eb65c2e12e279b329"}}, "title": "Recording In-Cell NMR-Spectra in Living Mammalian Cells.", "authors": [{"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}], "type": "journal article", "published": "2020-07-23", "journal": {"title": "Methods Mol. Biol.", "issn": "1940-6029", "volume": "2141", "issue": null, "pages": "857-871", "issn-l": "1064-3745"}, "abstract": "At the foundation of many cellular processes as well as a large number of diseases is the (mis)folding of important intrinsically disordered proteins (IDPs). Despite tremendous scientific efforts, the factors driving their structural changes within the cellular context remain poorly understood. In-cell NMR spectroscopy enables investigation of IDPs directly in the living eukaryotic cell enabling investigation of its intermolecular interactions and ensuing modifications at an unprecedented atomic resolution. In the following protocol, we describe how to prepare in-cell NMR samples of IDPs within eukaryotic cells and how to measure these in-cell NMR samples of an IDP in its natural environment, the living mammalian cell. Furthermore, we outline a procedure to assess the intracellular recombinant protein concentration of the studied IDP based on in-cell NMR methods. We use \u03b1-synuclein as a model protein, but the presented approach is highly modular and therefore should be easily adapted and altered to the desired needs for the studies of different IDPs.", "doi": "10.1007/978-1-0716-0524-0_44", "pmid": "32696393", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:08:06.143Z", "modified": "2025-10-17T13:03:56.691Z"}, {"entity": "publication", "iuid": "e86e6226ab92413298667c47d9f2e5f1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e86e6226ab92413298667c47d9f2e5f1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e86e6226ab92413298667c47d9f2e5f1"}}, "title": "Cell-Free Protein Synthesis of Small Intrinsically Disordered Proteins for NMR Spectroscopy.", "authors": [{"family": "Isaksson", "given": "Linn\u00e9a", "initials": "L"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}], "type": "journal article", "published": "2020-07-23", "journal": {"title": "Methods Mol. Biol.", "issn": "1940-6029", "volume": "2141", "issue": null, "pages": "233-245", "issn-l": "1064-3745"}, "abstract": "Cell-free protein synthesis (CFPS) is an established method to produce recombinant proteins and has been used in a wide variety of applications. The use of CFPS has almost from the onset been favorably linked to the production of isotopically labelled proteins for NMR spectroscopy as the resulting labelling of the produced protein is defined by the chosen amino acids during reaction setup. Here we describe how to set up production and isotopic labelling of small intrinsically disordered proteins (IDPs) for NMR spectroscopy applications using an E. coli-based CFPS system in batch mode.", "doi": "10.1007/978-1-0716-0524-0_11", "pmid": "32696360", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:16:35.546Z", "modified": "2025-10-17T13:03:56.727Z"}, {"entity": "publication", "iuid": "fea1a7e762af45b685aa05c3f27307df", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fea1a7e762af45b685aa05c3f27307df.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fea1a7e762af45b685aa05c3f27307df"}}, "title": "Probing the retention mechanism of small hydrophilic molecules in hydrophilic interaction chromatography using saturation transfer difference nuclear magnetic resonance spectroscopy.", "authors": [{"family": "Shamshir", "given": "Adel", "initials": "A", "orcid": "0000-0002-4321-1639", "researcher": {"href": "https://publications.scilifelab.se/researcher/9593344e98f24fc48bd7efb2710e4b9f.json"}}, {"family": "Dinh", "given": "Ngoc Phuoc", "initials": "NP"}, {"family": "Jonsson", "given": "Tobias", "initials": "T"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Irgum", "given": "Knut", "initials": "K", "orcid": "0000-0003-3457-7564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a53af6b9ed8a45748869319a088b15bf.json"}}], "type": "journal article", "published": "2020-07-19", "journal": {"title": "Journal of Chromatography A", "issn": "1873-3778", "volume": "1623", "issue": null, "pages": "461130", "issn-l": "0021-9673"}, "abstract": "The interactions and dynamic behavior of a select set of polar probe solutes have been investigated on three hydrophilic and polar commercial stationary phases using saturation transfer difference 1H nuclear magnetic resonance (STD-NMR) spectroscopy under magic angle spinning conditions. The stationary phases were equilibrated with a select set of polar solutes expected to show different interaction patterns in mixtures of deuterated acetonitrile and deuterium oxide, with ammonium acetate added to a total concentration that mimics typical eluent conditions for hydrophilic interaction chromatography (HILIC). The methylene groups of the stationary phases were selectively irradiated to saturate the ligand protons, at frequencies that minimized the overlaps with reporting protons in the test probes. During and after this radiation, the saturation rapidly spreads to all protons in the stationary phase by spin diffusion, and from those to probe protons in contact with the stationary phase. Probe protons that have been in close contact with the stationary phase and subsequently been released to the solution phase will have been more saturated due to a more efficient transfer of spin polarization by the nuclear Overhauser effect. They will therefore show a higher signal after processing of the data. Saturation transfers to protons in neutral and charged solutes could in some instances show clear orientation patterns of these solutes towards the stationary phases. The saturation profile of formamide and its N-methylated counterparts showed patterns that could be interpreted as oriented hydrogen bond interaction. From these studies, it is evident that the functional groups on the phase surface have a strong contribution to the selectivity in HILIC, and that the retention mechanism has a significant contribution from oriented interactions.", "doi": "10.1016/j.chroma.2020.461130", "pmid": "32505268", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0021-9673(20)30359-9"}], "notes": [], "created": "2020-11-24T09:51:04.653Z", "modified": "2025-10-17T13:03:56.768Z"}, {"entity": "publication", "iuid": "8e937f3dda6749c9b966dfb4fc501d72", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8e937f3dda6749c9b966dfb4fc501d72.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8e937f3dda6749c9b966dfb4fc501d72"}}, "title": "Unveiling the activation dynamics of a fold-switch bacterial glycosyltransferase by 19F NMR.", "authors": [{"family": "Liebau", "given": "Jobst", "initials": "J", "orcid": "0000-0003-4057-6699", "researcher": {"href": "https://publications.scilifelab.se/researcher/65f4fc23bfb94c66a696b10c9469dc56.json"}}, {"family": "Tersa", "given": "Montse", "initials": "M", "orcid": "0000-0002-2370-7776", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd95e469b377450980c3e9db0ce63335.json"}}, {"family": "Trastoy", "given": "Beatriz", "initials": "B"}, {"family": "Patrick", "given": "Joan", "initials": "J"}, {"family": "Rodrigo-Unzueta", "given": "Ane", "initials": "A"}, {"family": "Corzana", "given": "Francisco", "initials": "F", "orcid": "0000-0001-5597-8127", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab6fbae0b56747c08573c37ef5620244.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Guerin", "given": "Marcelo E", "initials": "ME"}, {"family": "M\u00e4ler", "given": "Lena", "initials": "L", "orcid": "0000-0002-9464-4311", "researcher": {"href": "https://publications.scilifelab.se/researcher/7bfca98ce500442788b18afe2c656c53.json"}}], "type": "journal article", "published": "2020-07-17", "journal": {"title": "J. Biol. Chem.", "issn": "1083-351X", "volume": "295", "issue": "29", "pages": "9868-9878", "issn-l": "0021-9258"}, "abstract": "Fold-switch pathways remodel the secondary structure topology of proteins in response to the cellular environment. It is a major challenge to understand the dynamics of these folding processes. Here, we conducted an in-depth analysis of the \u03b1-helix-to-\u03b2-strand and \u03b2-strand-to-\u03b1-helix transitions and domain motions displayed by the essential mannosyltransferase PimA from mycobacteria. Using 19F NMR, we identified four functionally relevant states of PimA that coexist in dynamic equilibria on millisecond-to-second timescales in solution. We discovered that fold-switching is a slow process, on the order of seconds, whereas domain motions occur simultaneously but are substantially faster, on the order of milliseconds. Strikingly, the addition of substrate accelerated the fold-switching dynamics of PimA. We propose a model in which the fold-switching dynamics constitute a mechanism for PimA activation.", "doi": "10.1074/jbc.RA120.014162", "pmid": "32434931", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0021-9258(17)48929-0"}, {"db": "pmc", "key": "PMC7380196"}, {"db": "PDB", "key": "4NC9"}, {"db": "PDB", "key": "2GEJ"}], "notes": [], "created": "2020-11-24T20:27:10.865Z", "modified": "2025-10-17T13:03:56.779Z"}, {"entity": "publication", "iuid": "ca335345d4104805803d58f9c0c2c4cd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ca335345d4104805803d58f9c0c2c4cd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ca335345d4104805803d58f9c0c2c4cd"}}, "title": "Dynamic allosteric communication pathway directing differential activation of the glucocorticoid receptor.", "authors": [{"family": "K\u00f6hler", "given": "C", "initials": "C", "orcid": "0000-0002-4347-3110", "researcher": {"href": "https://publications.scilifelab.se/researcher/1af8128ea267472e980d78545001c86c.json"}}, {"family": "Carlstr\u00f6m", "given": "G", "initials": "G", "orcid": "0000-0003-4981-2440", "researcher": {"href": "https://publications.scilifelab.se/researcher/866dc5a8666e4814ab4ae0f346d9d5d5.json"}}, {"family": "Gunnarsson", "given": "A", "initials": "A"}, {"family": "Weininger", "given": "U", "initials": "U", "orcid": "0000-0003-0841-8332", "researcher": {"href": "https://publications.scilifelab.se/researcher/24384408cc7b4c72bd496b452237d1a5.json"}}, {"family": "T\u00e5ngefjord", "given": "S", "initials": "S", "orcid": "0000-0002-3846-6637", "researcher": {"href": "https://publications.scilifelab.se/researcher/60570e5550a74340af123c498b33609d.json"}}, {"family": "Ullah", "given": "V", "initials": "V"}, {"family": "Lepist\u00f6", "given": "M", "initials": "M"}, {"family": "Karlsson", "given": "U", "initials": "U"}, {"family": "Papavoine", "given": "T", "initials": "T", "orcid": "0000-0002-2359-7159", "researcher": {"href": "https://publications.scilifelab.se/researcher/137909632b77412497f482eb806e342a.json"}}, {"family": "Edman", "given": "K", "initials": "K", "orcid": "0000-0002-2560-2388", "researcher": {"href": "https://publications.scilifelab.se/researcher/a06dff3734a943ca92bc47e3defe55b5.json"}}, {"family": "Akke", "given": "M", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2020-07-00", "journal": {"title": "Sci Adv", "issn": "2375-2548", "volume": "6", "issue": "29", "pages": "eabb5277", "issn-l": "2375-2548"}, "abstract": "Allosteric communication within proteins is a hallmark of biochemical signaling, but the dynamic transmission pathways remain poorly characterized. We combined NMR spectroscopy and surface plasmon resonance to reveal these pathways and quantify their energetics in the glucocorticoid receptor, a transcriptional regulator controlling development, metabolism, and immune response. Our results delineate a dynamic communication network of residues linking the ligand-binding pocket to the activation function-2 interface, where helix 12, a switch for transcriptional activation, exhibits ligand- and coregulator-dependent dynamics coupled to graded activation. The allosteric free energy responds to variations in ligand structure: subtle changes gradually tune allostery while preserving the transmission pathway, whereas substitution of the entire pharmacophore leads to divergent allosteric control by apparently rewiring the communication network. Our results provide key insights that should aid in the design of mechanistically differentiated ligands.", "doi": "10.1126/sciadv.abb5277", "pmid": "32832645", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "abb5277"}, {"db": "pmc", "key": "PMC7439413"}], "notes": [], "created": "2020-12-11T09:09:31.901Z", "modified": "2025-10-17T13:03:56.813Z"}, {"entity": "publication", "iuid": "b66fd12de48f4f21864e07d215e2c52d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b66fd12de48f4f21864e07d215e2c52d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b66fd12de48f4f21864e07d215e2c52d"}}, "title": "Deactivation mechanism of Cu active sites in Cu/SSZ-13 \u2014 Phosphorus poisoning and the effect of hydrothermal aging", "authors": [{"family": "Wang", "given": "Aiyong", "initials": "A", "orcid": "0000-0002-4213-9735", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ff55e8bbf7c488db2a27d4d482a92ed.json"}}, {"family": "Xie", "given": "Kunpeng", "initials": "K", "orcid": "0000-0001-7927-4167", "researcher": {"href": "https://publications.scilifelab.se/researcher/98c1026d4c1f487f8c4103d76195aa71.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Kumar", "given": "Ashok", "initials": "A"}, {"family": "Kamasamudram", "given": "Krishna", "initials": "K"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2020-07-00", "journal": {"title": "Applied Catalysis B: Environmental", "issn": "0926-3373", "volume": "269", "issue": null, "pages": "118781", "issn-l": null}, "abstract": null, "doi": "10.1016/j.apcatb.2020.118781", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:04:16.545Z", "modified": "2025-10-17T13:03:56.825Z"}, {"entity": "publication", "iuid": "1472dc974e934876920eaee93787c313", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1472dc974e934876920eaee93787c313.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1472dc974e934876920eaee93787c313"}}, "title": "A site-specific self-assembled light-up rotor probe for selective recognition and stabilization of c-MYC G-quadruplex DNA.", "authors": [{"family": "Deiana", "given": "Marco", "initials": "M", "orcid": "0000-0002-7815-4494", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9efbe74ca3940029d782d3ba645fa34.json"}}, {"family": "Chand", "given": "Karam", "initials": "K", "orcid": "0000-0001-7691-4392", "researcher": {"href": "https://publications.scilifelab.se/researcher/a20b7a82f4444b92b3ac1897e2fdb790.json"}}, {"family": "Jamroskovic", "given": "Jan", "initials": "J", "orcid": "0000-0001-6871-7663", "researcher": {"href": "https://publications.scilifelab.se/researcher/154847e2f84f4336a07e219fac6db2f9.json"}}, {"family": "Das", "given": "Rabindra Nath", "initials": "RN", "orcid": "0000-0001-6347-2169", "researcher": {"href": "https://publications.scilifelab.se/researcher/fec8d8bcbe8648258cfbab86693c77c6.json"}}, {"family": "Obi", "given": "Ikenna", "initials": "I", "orcid": "0000-0003-0364-8964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e46c65e7b0e540b0a7c225d54c1502d7.json"}}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2020-06-25", "journal": {"title": "Nanoscale", "issn": "2040-3372", "volume": "12", "issue": "24", "pages": "12950-12957", "issn-l": "2040-3364"}, "abstract": "Direct and unambiguous evidence of the formation of G-quadruplexes (G4s) in human cells have shown their implication in several key biological events and has emphasized their role as important targets for small-molecule cancer therapeutics. Here, we report on the first example of a self-assembled molecular-rotor G4-binder able to discriminate between an extensive panel of G4 and non-G4 structures and to selectively light-up (up to 64-fold), bind (nanomolar range), and stabilize the c-MYC promoter G4 DNA. In particular, association with the c-MYC G4 triggers the disassembly of its supramolecular state (disaggregation-induced emission, DIE) and induces geometrical restrictions (motion-induced change in emission, MICE) leading to a significant enhancement of its emission yield. Moreover, this optical reporter is able to selectively stabilize the c-MYC G4 and inhibit DNA synthesis. Finally, by using confocal laser-scanning microscopy (CLSM) we show the ability of this compound to localize primarily in the subnuclear G4-rich compartments of cancer cells. This work provides a benchmark for the future design and development of a new generation of smart sequence-selective supramolecular G4-binders that combine outstanding sensing and stability properties, to be utilized in anti-cancer therapy.", "doi": "10.1039/d0nr03404e", "pmid": "32525170", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-11-24T20:27:45.025Z", "modified": "2025-10-17T13:03:56.850Z"}, {"entity": "publication", "iuid": "13c41a768f9148d9956c1d62ccfeba4c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/13c41a768f9148d9956c1d62ccfeba4c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/13c41a768f9148d9956c1d62ccfeba4c"}}, "title": "Accelerated Nuclear Magnetic Resonance Spectroscopy with Deep Learning.", "authors": [{"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-8675-5820", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd0bbb61a58d4218ac29f5ec08ed3520.json"}}, {"family": "Huang", "given": "Yihui", "initials": "Y"}, {"family": "Lu", "given": "Hengfa", "initials": "H"}, {"family": "Qiu", "given": "Tianyu", "initials": "T"}, {"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Chen", "given": "Zhong", "initials": "Z"}], "type": "journal article", "published": "2020-06-22", "journal": {"title": "Angew. Chem. Int. Ed. Engl.", "issn": "1521-3773", "volume": "59", "issue": "26", "pages": "10297-10300", "issn-l": "1433-7851"}, "abstract": "Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental times. We present a proof-of-concept of the application of deep learning and neural networks for high-quality, reliable, and very fast NMR spectra reconstruction from limited experimental data. We show that the neural network training can be achieved using solely synthetic NMR signals, which lifts the prohibiting demand for a large volume of realistic training data usually required for a deep learning approach.", "doi": "10.1002/anie.201908162", "pmid": "31490596", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:46:28.376Z", "modified": "2025-10-17T13:03:56.883Z"}, {"entity": "publication", "iuid": "bc5dea45b8d148c38c3f0096804469f7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bc5dea45b8d148c38c3f0096804469f7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bc5dea45b8d148c38c3f0096804469f7"}}, "title": "A\u03b2(1-42) tetramer and octamer structures reveal edge conductivity pores as a mechanism for membrane damage.", "authors": [{"family": "Ciudad", "given": "Sonia", "initials": "S", "orcid": "0000-0002-9030-175X", "researcher": {"href": "https://publications.scilifelab.se/researcher/7a5cf9b106604a72a8f873df97dab76e.json"}}, {"family": "Puig", "given": "Eduard", "initials": "E"}, {"family": "Botzanowski", "given": "Thomas", "initials": "T"}, {"family": "Meigooni", "given": "Moeen", "initials": "M"}, {"family": "Arango", "given": "Andres S", "initials": "AS"}, {"family": "Do", "given": "Jimmy", "initials": "J"}, {"family": "Mayzel", "given": "Maxim", "initials": "M", "orcid": "0000-0002-7413-0444", "researcher": {"href": "https://publications.scilifelab.se/researcher/467c29017024478692460a363ed9a945.json"}}, {"family": "Bayoumi", "given": "Mariam", "initials": "M"}, {"family": "Chaignepain", "given": "St\u00e9phane", "initials": "S"}, {"family": "Maglia", "given": "Giovanni", "initials": "G", "orcid": "0000-0003-2784-0811", "researcher": {"href": "https://publications.scilifelab.se/researcher/98d18f36cb0644029036fde5c55dff28.json"}}, {"family": "Cianferani", "given": "Sarah", "initials": "S"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Tajkhorshid", "given": "Emad", "initials": "E", "orcid": "0000-0001-8434-1010", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ca6a74c70b14ccbaaa39b96415114b5.json"}}, {"family": "Bardiaux", "given": "Benjamin", "initials": "B", "orcid": "0000-0003-4014-9195", "researcher": {"href": "https://publications.scilifelab.se/researcher/f23e6431b8254c01bddb4279617d78f3.json"}}, {"family": "Carulla", "given": "Nat\u00e0lia", "initials": "N", "orcid": "0000-0002-3787-978X", "researcher": {"href": "https://publications.scilifelab.se/researcher/a8e44e07561344299d0d29b03011a2ef.json"}}], "type": "journal article", "published": "2020-06-15", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "11", "issue": "1", "pages": "3014", "issn-l": "2041-1723"}, "abstract": "Formation of amyloid-beta (A\u03b2) oligomer pores in the membrane of neurons has been proposed to explain neurotoxicity in Alzheimer's disease (AD). Here, we present the three-dimensional structure of an A\u03b2 oligomer formed in a membrane mimicking environment, namely an A\u03b2(1-42) tetramer, which comprises a six stranded \u03b2-sheet core. The two faces of the \u03b2-sheet core are hydrophobic and surrounded by the membrane-mimicking environment while the edges are hydrophilic and solvent-exposed. By increasing the concentration of A\u03b2(1-42) in the sample, A\u03b2(1-42) octamers are also formed, made by two A\u03b2(1-42) tetramers facing each other forming a \u03b2-sandwich structure. Notably, A\u03b2(1-42) tetramers and octamers inserted into lipid bilayers as well-defined pores. To establish oligomer structure-membrane activity relationships, molecular dynamics simulations were carried out. These studies revealed a mechanism of membrane disruption in which water permeation occurred through lipid-stabilized pores mediated by the hydrophilic residues located on the core \u03b2-sheets edges of the oligomers.", "doi": "10.1038/s41467-020-16566-1", "pmid": "32541820", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1038/s41467-020-16566-1"}, {"db": "pmc", "key": "PMC7296003"}], "notes": [], "created": "2020-12-11T09:17:34.243Z", "modified": "2025-10-17T13:03:56.893Z"}, {"entity": "publication", "iuid": "1931acc06b2149ed84e7bb277ac30b26", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1931acc06b2149ed84e7bb277ac30b26.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1931acc06b2149ed84e7bb277ac30b26"}}, "title": "Comprehensive metabolomics analysis of prostate cancer tissue in relation to tumor aggressiveness and TMPRSS2-ERG fusion status.", "authors": [{"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Thysell", "given": "Elin", "initials": "E"}, {"family": "Lundquist", "given": "Kristina", "initials": "K"}, {"family": "Antti", "given": "Henrik", "initials": "H"}, {"family": "Iglesias-Gato", "given": "Diego", "initials": "D"}, {"family": "Flores-Morales", "given": "Amilcar", "initials": "A"}, {"family": "Bergh", "given": "Anders", "initials": "A"}, {"family": "Wikstr\u00f6m", "given": "Pernilla", "initials": "P"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2020-05-18", "journal": {"title": "BMC Cancer", "issn": "1471-2407", "volume": "20", "issue": "1", "pages": "437", "issn-l": "1471-2407"}, "abstract": "Prostate cancer (PC) can display very heterogeneous phenotypes ranging from indolent asymptomatic to aggressive lethal forms. Understanding how these PC subtypes vary in their striving for energy and anabolic molecules is of fundamental importance for developing more effective therapies and diagnostics. Here, we carried out an extensive analysis of prostate tissue samples to reveal metabolic alterations during PC development and disease progression and furthermore between TMPRSS2-ERG rearrangement-positive and -negative PC subclasses.\n\nComprehensive metabolomics analysis of prostate tissue samples was performed by non-destructive high-resolution magic angle spinning nuclear magnetic resonance (1H HR MAS NMR). Subsequently, samples underwent moderate extraction, leaving tissue morphology intact for histopathological characterization. Metabolites in tissue extracts were identified by 1H/31P NMR and liquid chromatography-mass spectrometry (LC-MS). These metabolomics profiles were analyzed by chemometric tools and the outcome was further validated using proteomic data from a separate sample cohort.\n\nThe obtained metabolite patterns significantly differed between PC and benign tissue and between samples with high and low Gleason score (GS). Five key metabolites (phosphocholine, glutamate, hypoxanthine, arginine and \u03b1-glucose) were identified, who were sufficient to differentiate between cancer and benign tissue and between high to low GS. In ERG-positive PC, the analysis revealed several acylcarnitines among the increased metabolites together with decreased levels of proteins involved in \u03b2-oxidation; indicating decreased acyl-CoAs oxidation in ERG-positive tumors. The ERG-positive group also showed increased levels of metabolites and proteins involved in purine catabolism; a potential sign of increased DNA damage and oxidative stress.\n\nOur comprehensive metabolomic analysis strongly indicates that ERG-positive PC and ERG-negative PC should be considered as different subtypes of PC; a fact requiring different, sub-type specific treatment strategies for affected patients.", "doi": "10.1186/s12885-020-06908-z", "pmid": "32423389", "labels": {"Swedish Metabolomics Centre": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1186/s12885-020-06908-z"}, {"db": "pmc", "key": "PMC7236196"}], "notes": [], "created": "2020-11-24T20:28:48.037Z", "modified": "2025-10-17T13:03:56.902Z"}, {"entity": "publication", "iuid": "a8d5da0c1a824033afd877d589b71e66", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a8d5da0c1a824033afd877d589b71e66.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a8d5da0c1a824033afd877d589b71e66"}}, "title": "Interphase Design of Cellulose Nanocrystals/Poly(hydroxybutyrate-ran-valerate) Bionanocomposites for Mechanical and Thermal Properties Tuning.", "authors": [{"family": "Magnani", "given": "Chiara", "initials": "C", "orcid": "0000-0003-0858-6264", "researcher": {"href": "https://publications.scilifelab.se/researcher/68990aaef32342f0a6f1982dc7d8c281.json"}}, {"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A", "orcid": "0000-0003-4765-8224", "researcher": {"href": "https://publications.scilifelab.se/researcher/4e9c71cee50545969b1d2167c8d03f43.json"}}, {"family": "Nordstierna", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "M\u00fcller", "given": "Alejandro J", "initials": "AJ", "orcid": "0000-0001-7009-7715", "researcher": {"href": "https://publications.scilifelab.se/researcher/d847bee63302496eab7e36b9b8e3ae4f.json"}}, {"family": "Dubois", "given": "Philippe", "initials": "P", "orcid": "0000-0003-1534-1564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a050299d8d9c4ae089858b172b0a9e26.json"}}, {"family": "Raquez", "given": "Jean-Marie", "initials": "JM", "orcid": "0000-0003-1940-7129", "researcher": {"href": "https://publications.scilifelab.se/researcher/410c469cfcc5478b96eda30c3b765b8f.json"}}, {"family": "Lo Re", "given": "Giada", "initials": "G", "orcid": "0000-0001-8840-1172", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec9d6813b34747399c8cef90a63a8c4e.json"}}], "type": "journal article", "published": "2020-05-11", "journal": {"title": "Biomacromolecules", "issn": "1526-4602", "volume": "21", "issue": "5", "pages": "1892-1901", "issn-l": "1525-7797"}, "abstract": "Poly[(3-hydroxybutyrate)-ran-(3-hydroxyvalerate)] (PHBV) is a bacterial polyester with a strong potential as a substitute for oil-based thermoplastics due to its biodegradability and renewability. However, its inherent slow crystallization rate limits its thermomechanical properties and therefore its applications. In this work, surface-modified cellulose nanocrystals (CNCs) have been investigated as green and biosourced nucleating and reinforcing agent for PHBV matrix. Different ester moieties from the CNCs were thereby produced through a green one-pot hydrolysis/Fisher esterification. Beyond the improved dispersion, the CNCs surface esterification affected the thermal and thermomechanical properties of PHBV. The results demonstrate that butyrate-modified CNCs, mimicking the PHBV chemical structure, brought a considerable improvement toward the CNCs/matrix interface, leading to an enhancement of the PHBV thermomechanical properties via a more efficient stress transfer, especially above its glass transition.", "doi": "10.1021/acs.biomac.9b01760", "pmid": "32078304", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:08:38.511Z", "modified": "2025-10-17T13:03:56.913Z"}, {"entity": "publication", "iuid": "0c07a28bbb914669b744e2bd22a9d0c8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0c07a28bbb914669b744e2bd22a9d0c8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0c07a28bbb914669b744e2bd22a9d0c8"}}, "title": "Altered Thermal and Mechanical Properties of Spruce Galactoglucomannan Films Modified with an Etherification Reaction.", "authors": [{"family": "H\u00e4rdelin", "given": "Linda", "initials": "L", "orcid": "0000-0003-0463-6834", "researcher": {"href": "https://publications.scilifelab.se/researcher/38cba73a60554c02be7a1237e8249910.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "B\u00f6rjesson", "given": "Mikaela", "initials": "M"}, {"family": "Str\u00f6m", "given": "Anna", "initials": "A", "orcid": "0000-0002-9743-1514", "researcher": {"href": "https://publications.scilifelab.se/researcher/c7513a32dfe349049ce59af16ceb5be6.json"}}, {"family": "Larsson", "given": "Anette", "initials": "A", "orcid": "0000-0002-6119-8423", "researcher": {"href": "https://publications.scilifelab.se/researcher/23144308775945c0b4aa3d6a4a39c353.json"}}], "type": "journal article", "published": "2020-05-11", "journal": {"title": "Biomacromolecules", "issn": "1526-4602", "volume": "21", "issue": "5", "pages": "1832-1840", "issn-l": "1525-7797"}, "abstract": "Native hemicellulose lacks many of the properties that make fossil fuel-based polymers excellent for use in today's industrial products and processes. The mechanical and thermal properties of the hemicellulose can, however, be modified, and its processability increased. We functionalized galactoglucomannan to lower its glass transition temperature (Tg) and thereby increase its processability. The functionalization was achieved through an etherification reaction with butyl glycidyl ether used at three molar ratios. Films were produced, and their mechanical and thermal properties were evaluated. Thermogravimetric analysis showed that increased substitution increased the degradation temperature and decreased the water content in the sample, implying increased hydrophobicity upon modification. Dynamic mechanical analysis indicated that butyl glycidyl ether functionalization alters the thermal properties of the modified films both in the absolute values of Tg and in the strength of the films. The etherification reaction resulted in a more ductile material than the unmodified galactoglucomannan (GGM).", "doi": "10.1021/acs.biomac.9b01730", "pmid": "32068390", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:11:22.886Z", "modified": "2025-10-17T13:03:56.928Z"}, {"entity": "publication", "iuid": "b4fea37d05cc4e49aed01a6e67fdc74d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b4fea37d05cc4e49aed01a6e67fdc74d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b4fea37d05cc4e49aed01a6e67fdc74d"}}, "title": "High-Resolution In Situ NMR Spectroscopy of Bacterial Envelope Proteins in Outer Membrane Vesicles.", "authors": [{"family": "Thoma", "given": "Johannes", "initials": "J"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM", "orcid": "0000-0002-3135-7964", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7a6d61fc1a64677874973c3247b1eb4.json"}}], "type": "journal article", "published": "2020-05-05", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "59", "issue": "17", "pages": "1656-1660", "issn-l": "0006-2960"}, "abstract": "The cell envelope of Gram-negative bacteria is an elaborate cellular environment, consisting of two lipid membranes separated by the aqueous periplasm. So far, efforts to mimic this environment under laboratory conditions have been limited by the complexity of the asymmetric bacterial outer membrane. To evade this impasse, we recently established a method to modify the protein composition of bacterial outer membrane vesicles (OMVs) released from Escherichia coli as a platform for biophysical studies of outer membrane proteins in their native membrane environment. Here, we apply protein-enriched OMVs to characterize the structure of three envelope proteins from E. coli using nuclear magnetic resonance (NMR) spectroscopy and expand the methodology to soluble periplasmic proteins. We obtain high-resolution in situ NMR spectra of the transmembrane protein OmpA as well as the periplasmic proteins CpxP and MalE. We find that our approach facilitates structural investigations of membrane-attached protein domains and is especially suited for soluble proteins within their native periplasmic environment. Thereby, the use of OMVs in solution NMR methods allows in situ analysis of the structure and dynamics of proteins twice the size compared to the current in-cell NMR methodology. We therefore expect our work to pave the way for more complex NMR studies of bacterial envelope proteins in the native environment of OMVs in the future.", "doi": "10.1021/acs.biochem.9b01123", "pmid": "32233422", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7310948"}], "notes": [], "created": "2020-12-11T09:04:33.985Z", "modified": "2025-10-17T13:03:56.944Z"}, {"entity": "publication", "iuid": "1e994159b3374183b4c8d606199303e3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1e994159b3374183b4c8d606199303e3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1e994159b3374183b4c8d606199303e3"}}, "title": "Studies of Emission Processes of Polymer Additives into Water Using Quartz Crystal Microbalance-A Case Study on Organophosphate Esters.", "authors": [{"family": "Xiao", "given": "Linhong", "initials": "L", "orcid": "0000-0002-1780-705X", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d935960d1cc4028b1eacad9dcb0483d.json"}}, {"family": "Zheng", "given": "Ziye", "initials": "Z", "orcid": "0000-0002-7898-341X", "researcher": {"href": "https://publications.scilifelab.se/researcher/66f7c8ba6f1d4e138fdf84618b25f30f.json"}}, {"family": "Irgum", "given": "Knut", "initials": "K"}, {"family": "Andersson", "given": "Patrik L", "initials": "PL", "orcid": "0000-0002-2088-6756", "researcher": {"href": "https://publications.scilifelab.se/researcher/a8828c70fd7a4ce583bb9e53bfb677ea.json"}}], "type": "journal article", "published": "2020-04-21", "journal": {"title": "Environ. Sci. Technol.", "issn": "1520-5851", "volume": "54", "issue": "8", "pages": "4876-4885", "issn-l": "0013-936X"}, "abstract": "Plastic materials contain various additives, which can be released during the entire lifespan of plastics and pose a threat to the environment and human health. Despite our knowledge on leakage of additives from products, accurate and rapid approaches to study emission kinetics are largely lacking, in particular, methodologies that can provide in-depth understanding of polymer/additive interactions. Here, we report on a novel approach using quartz crystal microbalance (QCM) to measure emissions of additives to water from polymer films spin-coated on quartz crystals. The methodology, being accurate and reproducible with a standard error of \u00b12.4%, was applied to a range of organophosphate esters (OPEs) and polymers with varying physicochemical properties. The release of most OPEs reached an apparent steady-state within 10 h. The release curves for the studied OPEs could be fitted using a Weibull model, which shows that the release is a two-phase process with an initial fast phase driven by partitioning of OPEs readily available at or close to the polymer film surface, and a slower phase dominated by diffusion in the polymer. The kinetics of the first emission phase was mainly correlated with the hydrophobicity of the OPEs, whereas the diffusion phase was weakly correlated with molecular size. The developed QCM-based method for assessing and studying release of organic chemicals from a polymeric matrix is well suited for rapid screening of additives in efforts to identify more sustainable replacement polymer additives with lower emission potential.", "doi": "10.1021/acs.est.9b07607", "pmid": "32186175", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7884016"}], "notes": [], "created": "2020-11-24T20:27:47.355Z", "modified": "2025-10-17T13:03:56.977Z"}, {"entity": "publication", "iuid": "183a39b655614a3faef837da3a14521b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/183a39b655614a3faef837da3a14521b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/183a39b655614a3faef837da3a14521b"}}, "title": "Solution Conformations Explain the Chameleonic Behaviour of Macrocyclic Drugs.", "authors": [{"family": "Danelius", "given": "Emma", "initials": "E", "orcid": "0000-0002-7322-9661", "researcher": {"href": "https://publications.scilifelab.se/researcher/738da5a280d04d3b9b1ced257b9ddb7f.json"}}, {"family": "Poongavanam", "given": "Vasanthanathan", "initials": "V", "orcid": "0000-0002-8880-9247", "researcher": {"href": "https://publications.scilifelab.se/researcher/d037f230665c490dada0a50ecc8c106f.json"}}, {"family": "Peintner", "given": "Stefan", "initials": "S", "orcid": "0000-0001-9882-2018", "researcher": {"href": "https://publications.scilifelab.se/researcher/0583434982c84bd69f313f713744f5ed.json"}}, {"family": "Wieske", "given": "Lianne H E", "initials": "LHE", "orcid": "0000-0003-4617-7605", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ee9a8547a194235a4d32170996b53e9.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Kihlberg", "given": "Jan", "initials": "J", "orcid": "0000-0002-4205-6040", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9805d4f39cc48f79a6e6ba076917021.json"}}], "type": "journal article", "published": "2020-04-21", "journal": {"title": "Chemistry", "issn": "1521-3765", "volume": "26", "issue": "23", "pages": "5231-5244", "issn-l": "0947-6539"}, "abstract": "It has been hypothesised that drugs in the chemical space \"beyond the rule of 5\" (bRo5) must behave as molecular chameleons to combine otherwise conflicting properties, including aqueous solubility, cell permeability and target binding. Evidence for this has, however, been limited to the cyclic peptide cyclosporine A. Herein, we show that the non-peptidic and macrocyclic drugs roxithromycin, telithromycin and spiramycin behave as molecular chameleons, with rifampicin showing a less pronounced behaviour. In particular roxithromycin, telithromycin and spiramycin display a marked, yet limited flexibility and populate significantly less polar and more compact conformational ensembles in an apolar than in a polar environment. In addition to balancing of membrane permeability and aqueous solubility, this flexibility also allows binding to targets that vary in structure between species. The drugs' passive cell permeability correlates to their 3D polar surface area and corroborate two theoretical models for permeability, developed for cyclic peptides. We conclude that molecular chameleonicity should be incorporated in the design of orally administered drugs in the bRo5 space.", "doi": "10.1002/chem.201905599", "pmid": "32027758", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:13:45.140Z", "modified": "2025-10-17T13:03:56.989Z"}, {"entity": "publication", "iuid": "3f9f66ea1370489190a392a79ce14ec8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3f9f66ea1370489190a392a79ce14ec8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3f9f66ea1370489190a392a79ce14ec8"}}, "title": "Rapid Biophysical Characterization and NMR Spectroscopy Structural Analysis of Small Proteins from Bacteria and Archaea.", "authors": [{"family": "Kubatova", "given": "Nina", "initials": "N"}, {"family": "Pyper", "given": "Dennis J", "initials": "DJ"}, {"family": "Jonker", "given": "Hendrik R A", "initials": "HRA"}, {"family": "Saxena", "given": "Krishna", "initials": "K"}, {"family": "Remmel", "given": "Laura", "initials": "L"}, {"family": "Richter", "given": "Christian", "initials": "C"}, {"family": "Brantl", "given": "Sabine", "initials": "S"}, {"family": "Evguenieva-Hackenberg", "given": "Elena", "initials": "E"}, {"family": "Hess", "given": "Wolfgang R", "initials": "WR"}, {"family": "Klug", "given": "Gabriele", "initials": "G"}, {"family": "Marchfelder", "given": "Anita", "initials": "A"}, {"family": "Soppa", "given": "J\u00f6rg", "initials": "J"}, {"family": "Streit", "given": "Wolfgang", "initials": "W"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav Y", "initials": "VY"}, {"family": "Fuxreiter", "given": "Monika", "initials": "M"}, {"family": "Schmitz", "given": "Ruth A", "initials": "RA"}, {"family": "Schwalbe", "given": "Harald", "initials": "H", "orcid": "0000-0001-5693-7909", "researcher": {"href": "https://publications.scilifelab.se/researcher/56f923d2276148398bc85652f2b2a401.json"}}], "type": "journal article", "published": "2020-04-17", "journal": {"title": "ChemBioChem", "issn": "1439-7633", "volume": "21", "issue": "8", "pages": "1178-1187", "issn-l": "1439-4227"}, "abstract": "Proteins encoded by small open reading frames (sORFs) have a widespread occurrence in diverse microorganisms and can be of high functional importance. However, due to annotation biases and their technically challenging direct detection, these small proteins have been overlooked for a long time and were only recently rediscovered. The currently rapidly growing number of such proteins requires efficient methods to investigate their structure-function relationship. Herein, a method is presented for fast determination of the conformational properties of small proteins. Their small size makes them perfectly amenable for solution-state NMR spectroscopy. NMR spectroscopy can provide detailed information about their conformational states (folded, partially folded, and unstructured). In the context of the priority program on small proteins funded by the German research foundation (SPP2002), 27 small proteins from 9 different bacterial and archaeal organisms have been investigated. It is found that most of these small proteins are unstructured or partially folded. Bioinformatics tools predict that some of these unstructured proteins can potentially fold upon complex formation. A protocol for fast NMR spectroscopy structure elucidation is described for the small proteins that adopt a persistently folded structure by implementation of new NMR technologies, including automated resonance assignment and nonuniform sampling in combination with targeted acquisition.", "doi": "10.1002/cbic.201900677", "pmid": "31705614", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7217052"}], "notes": [], "created": "2020-01-07T11:43:11.424Z", "modified": "2025-10-17T13:03:57.000Z"}, {"entity": "publication", "iuid": "348be40f9f6a4ce29625b02c375ccea8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/348be40f9f6a4ce29625b02c375ccea8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/348be40f9f6a4ce29625b02c375ccea8"}}, "title": "Hybrid Aspen Expressing a Carbohydrate Esterase Family 5 Acetyl Xylan Esterase Under Control of a Wood-Specific Promoter Shows Improved Saccharification.", "authors": [{"family": "Wang", "given": "Zhao", "initials": "Z"}, {"family": "Pawar", "given": "Prashant Mohan-Anupama", "initials": "PM"}, {"family": "Derba-Maceluch", "given": "Marta", "initials": "M"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Chong", "given": "Sun-Li", "initials": "SL"}, {"family": "Tenkanen", "given": "Maija", "initials": "M"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ"}], "type": "journal article", "published": "2020-04-08", "journal": {"title": "Front Plant Sci", "issn": "1664-462X", "volume": "11", "issue": null, "pages": "380", "issn-l": "1664-462X"}, "abstract": "Fast-growing broad-leaf tree species can serve as feedstocks for production of bio-based chemicals and fuels through biochemical conversion of wood to monosaccharides. This conversion is hampered by the xylan acetylation pattern. To reduce xylan acetylation in the wood, the Hypocrea jecorina acetyl xylan esterase (HjAXE) from carbohydrate esterase (CE) family 5 was expressed in hybrid aspen under the control of the wood-specific PtGT43B promoter and targeted to the secretory pathway. The enzyme was predicted to deacetylate polymeric xylan in the vicinity of cellulose due to the presence of a cellulose-binding module. Cell-wall-bound protein fractions from developing wood of transgenic plants were capable of releasing acetyl from finely ground wood powder, indicative of active AXE present in cell walls of these plants, whereas no such activity was detected in wild-type plants. The transgenic lines grew in height and diameter as well as wild-type trees, whereas their internodes were slightly shorter, indicating higher leaf production. The average acetyl content in the wood of these lines was reduced by 13%, mainly due to reductions in di-acetylated xylose units, and in C-2 and C-3 mono-acetylated xylose units. Analysis of soluble cell wall polysaccharides revealed a 4% reduction in the fraction of xylose units and an 18% increase in the fraction of glucose units, whereas the contents of cellulose and lignin were not affected. Enzymatic saccharification of wood from transgenic plants resulted in 27% higher glucose yield than for wild-type plants. Brunauer-Emmett-Teller (BET) analysis and Simons' staining pointed toward larger surface area and improved cellulose accessibility for wood from transgenic plants compared to wood from wild-type plants, which could be achieved by HjAXE deacetylating xylan bound to cellulose. The results show that CE5 family can serve as a source of enzymes for in planta reduction of recalcitrance to saccharification.", "doi": "10.3389/fpls.2020.00380", "pmid": "32322259", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7156598"}], "notes": [], "created": "2020-11-24T20:26:42.680Z", "modified": "2025-10-17T13:03:57.020Z"}, {"entity": "publication", "iuid": "56f5b1c38609492dbef6474ced631d7c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/56f5b1c38609492dbef6474ced631d7c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/56f5b1c38609492dbef6474ced631d7c"}}, "title": "Analysis of the behaviour of confined molecules using 2H T1 nuclear magnetic relaxation dispersion", "authors": [{"family": "Shamshir", "given": "Adel", "initials": "A"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Westlund", "given": "Per Olof", "initials": "PO", "orcid": "0000-0002-9277-4534", "researcher": {"href": "https://publications.scilifelab.se/researcher/18985f1db0b64da48e7805cf918c58b3.json"}}], "type": "journal-article", "published": "2020-03-18", "journal": {"volume": "118", "issn": "0026-8976", "issue": "6", "pages": "e1645367", "title": "Molecular Physics", "issn-l": null}, "abstract": null, "doi": "10.1080/00268976.2019.1645367", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:24:58.271Z", "modified": "2025-10-17T13:03:57.035Z"}, {"entity": "publication", "iuid": "42a7226b5fea4ab08d62a64a9b5fd25f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/42a7226b5fea4ab08d62a64a9b5fd25f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/42a7226b5fea4ab08d62a64a9b5fd25f"}}, "title": "Short-Range Order and Transport Properties in Mixtures of the Protic Ionic Liquid [C2HIm][TFSI] with Water or Imidazole.", "authors": [{"family": "Hasani", "given": "Mohammad", "initials": "M"}, {"family": "Varela", "given": "Luis Miguel", "initials": "LM", "orcid": "0000-0002-0569-0042", "researcher": {"href": "https://publications.scilifelab.se/researcher/20d34c70032b42e58b69bc37fbda9d2f.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal article", "published": "2020-03-05", "journal": {"title": "J. Phys. Chem. B", "issn": "1520-5207", "volume": "124", "issue": "9", "pages": "1767-1777", "issn-l": null}, "abstract": "We investigate the effect of adding different molecular cosolvents, water or imidazole, to the protic ionic liquid 1-ethylimidazolium bis(trifluoromethanesulfonyl)imide, i.e., [C2HIm][TFSI]. We explore how the added cosolvent distributes within the ionic liquid by means of molecular dynamics simulations and X-ray scattering. We also analyze the degree of short-range heterogeneity in the resulting mixtures, finding that while imidazole easily mixes with the protic ionic liquid, water tends to form small clusters in its own water-rich domains. These differences are rationalized by invoking the nature of intermolecular interactions. In aqueous mixtures water-water hydrogen bonds are more likely to form than water-ion hydrogen bonds (water-TFSI bonds being particularly weak), while imidazole can interact with both cations and anions. Hence, the cation-anion association is negligibly influenced by the presence of water, whereas the addition of imidazole creates solvent-separated ion pairs and is thus able to also increase the ionicity. As a consequence of these structural and interactional features, transport properties like self-diffusion and ionic conductivity also show different composition dependencies. While the mobility of both ions and solvent is increased considerably by the addition of water, upon adding imidazole this property changes significantly only for molar fractions of imidazole above 0.6. At these molar fractions, which correspond to a base-excess composition, the imidazole/[C2HIm][TFSI] mixture behaves as a glass-forming liquid with suppressed phase transitions, while homomixtures such as imidazole/[HIm][TFSI] can display a eutectic point.", "doi": "10.1021/acs.jpcb.9b10454", "pmid": "31999926", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:12:10.898Z", "modified": "2025-10-17T13:03:57.049Z"}, {"entity": "publication", "iuid": "ab5a9cefcf044daba4246362a58f1356", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ab5a9cefcf044daba4246362a58f1356.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ab5a9cefcf044daba4246362a58f1356"}}, "title": "PIRIN2 suppresses S-type lignin accumulation in a noncell-autonomous manner in Arabidopsis xylem elements.", "authors": [{"family": "Zhang", "given": "Bo", "initials": "B"}, {"family": "Sztojka", "given": "Bernadette", "initials": "B"}, {"family": "Escamez", "given": "Sacha", "initials": "S"}, {"family": "Vanholme", "given": "Ruben", "initials": "R"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Wang", "given": "Yin", "initials": "Y"}, {"family": "Turumtay", "given": "Halbay", "initials": "H"}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A", "orcid": "0000-0002-2298-8844", "researcher": {"href": "https://publications.scilifelab.se/researcher/8070792ccead4c809c89943d84cf0e03.json"}}, {"family": "Boerjan", "given": "Wout", "initials": "W", "orcid": "0000-0003-1495-510X", "researcher": {"href": "https://publications.scilifelab.se/researcher/c8215f848a3047669e8896145e8db4b5.json"}}, {"family": "Tuominen", "given": "Hannele", "initials": "H", "orcid": "0000-0002-4949-3702", "researcher": {"href": "https://publications.scilifelab.se/researcher/0fe575e1cb054ab08b57e05d3a1ee28d.json"}}], "type": "journal article", "published": "2020-03-00", "journal": {"title": "New Phytol.", "issn": "1469-8137", "volume": "225", "issue": "5", "pages": "1923-1935", "issn-l": "0028-646X"}, "abstract": "PIRIN (PRN) genes encode cupin domain-containing proteins that function as transcriptional co-regulators in humans but that are poorly described in plants. A previous study in xylogenic cell cultures of Zinnia elegans suggested a role for a PRN protein in lignification. This study aimed to identify the function of Arabidopsis (Arabidopsis thaliana) PRN proteins in lignification of xylem tissues. Chemical composition of the secondary cell walls was analysed in Arabidopsis stems and/or hypocotyls by pyrolysis-gas chromatography/mass spectrometry, 2D-nuclear magnetic resonance and phenolic profiling. Secondary cell walls of individual xylem elements were chemotyped by Fourier transform infrared and Raman microspectroscopy. Arabidopsis PRN2 suppressed accumulation of S-type lignin in Arabidopsis stems and hypocotyls. PRN2 promoter activity and PRN2:GFP fusion protein were localised specifically in cells next to the vessel elements, suggesting a role for PRN2 in noncell-autonomous lignification of xylem vessels. Accordingly, PRN2 modulated lignin chemistry in the secondary cell walls of the neighbouring vessel elements. These results indicate that PRN2 suppresses S-type lignin accumulation in the neighbourhood of xylem vessels to bestow G-type enriched lignin composition on the secondary cell walls of the vessel elements. Gene expression analyses suggested that PRN2 function is mediated by regulation of the expression of the lignin-biosynthetic genes.", "doi": "10.1111/nph.16271", "pmid": "31625609", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7027918"}, {"db": "GENBANK", "key": "At3g59220"}, {"db": "GENBANK", "key": "At2g43120"}, {"db": "GENBANK", "key": "At3g59260"}, {"db": "GENBANK", "key": "At1g50590"}, {"db": "GENBANK", "key": "At2g37040"}, {"db": "GENBANK", "key": "At2g30490"}, {"db": "GENBANK", "key": "At1g51680"}, {"db": "GENBANK", "key": "At2g40890"}, {"db": "GENBANK", "key": "At5g48930"}, {"db": "GENBANK", "key": "At4g34050"}, {"db": "GENBANK", "key": "At1g15950"}, {"db": "GENBANK", "key": "At4g36220"}, {"db": "GENBANK", "key": "At5g54160"}, {"db": "GENBANK", "key": "At4g34230"}, {"db": "GENBANK", "key": "At5g62380"}, {"db": "GENBANK", "key": "At1g71930"}, {"db": "GENBANK", "key": "At2g46770"}, {"db": "GENBANK", "key": "At3g61910"}, {"db": "GENBANK", "key": "At1g32770"}, {"db": "GENBANK", "key": "At5g12870"}, {"db": "GENBANK", "key": "At3g08500"}, {"db": "GENBANK", "key": "At1g16490"}, {"db": "GENBANK", "key": "At1g79180"}, {"db": "GENBANK", "key": "At4g22680"}, {"db": "GENBANK", "key": "At1g09540"}, {"db": "GENBANK", "key": "At1g63910"}], "notes": [], "created": "2019-11-22T14:28:02.623Z", "modified": "2025-10-17T13:03:57.081Z"}, {"entity": "publication", "iuid": "20058bace075434c983d36591e52eab6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/20058bace075434c983d36591e52eab6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/20058bace075434c983d36591e52eab6"}}, "title": "Backbone Cyclization and Dimerization of LL-37-Derived Peptides Enhance Antimicrobial Activity and Proteolytic Stability.", "authors": [{"family": "Gunasekera", "given": "Sunithi", "initials": "S"}, {"family": "Muhammad", "given": "Taj", "initials": "T"}, {"family": "Str\u00f6mstedt", "given": "Adam A", "initials": "AA"}, {"family": "Rosengren", "given": "K Johan", "initials": "KJ"}, {"family": "G\u00f6ransson", "given": "Ulf", "initials": "U"}], "type": "journal article", "published": "2020-02-21", "journal": {"title": "Front Microbiol", "issn": "1664-302X", "volume": "11", "issue": null, "pages": "168", "issn-l": "1664-302X"}, "abstract": "Can antimicrobial activity and peptide stability of alpha-helical peptides be increased by making them into dimers and macrocycles? Here, we explore that concept by using KR-12 as the starting point for peptide engineering. KR-12 has previously been determined as the minimalized antimicrobial fragment of the human host defense peptide LL-37. Backbone-cyclized KR-12 dimers, tethered by linkers of two to four amino acid residues, were synthesized and their antimicrobial activity, proteolytic stability and structures characterized. A modified KR-12 sequence, with substitutions at previously identified key residues, were also included in the screening panel. The backbone cyclized KR-12 dimers showed improved antimicrobial activity and increased stability compared to monomeric KR-12. The most active cyclic dimer displayed 16-fold higher antibacterial activity compared to KR-12 against Pseudomonas aeruginosa and Staphylococcus aureus, and 8-fold increased fungicidal activity against Candida albicans. It also showed increased hemolytic and cytotoxic activity. Enhanced antimicrobial activity coincided with increased membrane permeabilization of liposomes with one distinct discrepancy: monomeric KR-12 was much less disruptive of liposomes with bacterial lipid composition compared to liposomes from fungal lipid extract. Circular dichroism showed that the four-residue linked most active cyclic dimer had 65% helical content when bound to lyso-phosphatidylglycerol micelles, indicating that the helical propensity of the parent peptide is maintained in the new macrocyclic form. In conclusion, the current work on KR-12 suggests that dimerization together with backbone cyclization is an effective strategy for improving both potency and stability of linear antimicrobial peptides.", "doi": "10.3389/fmicb.2020.00168", "pmid": "32153522", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7046553"}], "notes": [], "created": "2020-12-11T09:12:47.582Z", "modified": "2025-10-17T13:03:57.093Z"}, {"entity": "publication", "iuid": "bf7795e36d7a4d05a6a8da88797ee3ff", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bf7795e36d7a4d05a6a8da88797ee3ff.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bf7795e36d7a4d05a6a8da88797ee3ff"}}, "title": "Subtle structural alterations in G-quadruplex DNA regulate site specificity of fluorescence light-up probes.", "authors": [{"family": "Kumar", "given": "Rajendra", "initials": "R", "orcid": "0000-0002-7268-9519", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ba57d44c650444aa51a030541d3bba7.json"}}, {"family": "Chand", "given": "Karam", "initials": "K"}, {"family": "Bhowmik", "given": "Sudipta", "initials": "S"}, {"family": "Das", "given": "Rabindra Nath", "initials": "RN"}, {"family": "Bhattacharjee", "given": "Snehasish", "initials": "S"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}], "type": "journal article", "published": "2020-02-20", "journal": {"title": "Nucleic Acids Res.", "issn": "1362-4962", "volume": "48", "issue": "3", "pages": "1108-1119", "issn-l": "0305-1048"}, "abstract": "G-quadruplex (G4) DNA structures are linked to key biological processes and human diseases. Small molecules that target specific G4 DNA structures and signal their presence would therefore be of great value as chemical research tools with potential to further advance towards diagnostic and therapeutic developments. However, the development of these types of specific compounds remain as a great challenge. In here, we have developed a compound with ability to specifically signal a certain c-MYC G4 DNA structure through a fluorescence light-up mechanism. Despite the compound's two binding sites on the G4 DNA structure, only one of them result in the fluorescence light-up effect. This G-tetrad selectivity proved to originate from a difference in flexibility that affected the binding affinity and tilt the compound out of the planar conformation required for the fluorescence light-up mechanism. The intertwined relation between the presented factors is likely the reason for the lack of examples using rational design to develop compounds with turn-on emission that specifically target certain G4 DNA structures. However, this study shows that it is indeed possible to develop such compounds and present insights into the molecular details of specific G4 DNA recognition and signaling to advance future studies of G4 biology.", "doi": "10.1093/nar/gkz1205", "pmid": "31912160", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "5698139"}, {"db": "pmc", "key": "PMC7026600"}], "notes": [], "created": "2020-03-30T11:32:27.521Z", "modified": "2025-10-17T13:03:57.104Z"}, {"entity": "publication", "iuid": "4f91e593c9d848349f62c13e8004a3d6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4f91e593c9d848349f62c13e8004a3d6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4f91e593c9d848349f62c13e8004a3d6"}}, "title": "Quinazoline Ligands Induce Cancer Cell Death through Selective STAT3 Inhibition and G-Quadruplex Stabilization.", "authors": [{"family": "Jamroskovic", "given": "Jan", "initials": "J", "orcid": "0000-0001-6871-7663", "researcher": {"href": "https://publications.scilifelab.se/researcher/154847e2f84f4336a07e219fac6db2f9.json"}}, {"family": "Doimo", "given": "Mara", "initials": "M"}, {"family": "Chand", "given": "Karam", "initials": "K"}, {"family": "Obi", "given": "Ikenna", "initials": "I"}, {"family": "Kumar", "given": "Rajendra", "initials": "R", "orcid": "0000-0002-7268-9519", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ba57d44c650444aa51a030541d3bba7.json"}}, {"family": "Br\u00e4nnstr\u00f6m", "given": "Kristoffer", "initials": "K"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Nath Das", "given": "Rabindra", "initials": "R", "orcid": "0000-0001-6347-2169", "researcher": {"href": "https://publications.scilifelab.se/researcher/fec8d8bcbe8648258cfbab86693c77c6.json"}}, {"family": "Akhunzianov", "given": "Almaz", "initials": "A"}, {"family": "Deiana", "given": "Marco", "initials": "M", "orcid": "0000-0002-7815-4494", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9efbe74ca3940029d782d3ba645fa34.json"}}, {"family": "Kasho", "given": "Kazutoshi", "initials": "K"}, {"family": "Sulis Sato", "given": "Sebastian", "initials": "S"}, {"family": "Pourbozorgi", "given": "Parham L", "initials": "PL"}, {"family": "Mason", "given": "James E", "initials": "JE"}, {"family": "Medini", "given": "Paolo", "initials": "P"}, {"family": "\u00d6hlund", "given": "Daniel", "initials": "D"}, {"family": "Wanrooij", "given": "Sjoerd", "initials": "S"}, {"family": "Chorell", "given": "Erik", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}, {"family": "Sabouri", "given": "Nasim", "initials": "N", "orcid": "0000-0002-4541-7702", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bdc688dc85a4932acfdfffad8bfc443.json"}}], "type": "journal article", "published": "2020-02-12", "journal": {"volume": "142", "issn": "1520-5126", "issue": "6", "pages": "2876-2888", "title": "J. Am. Chem. Soc.", "issn-l": "0002-7863"}, "abstract": "The signal transducer and activator of transcription 3 (STAT3) protein is a master regulator of most key hallmarks and enablers of cancer, including cell proliferation and the response to DNA damage. G-Quadruplex (G4) structures are four-stranded noncanonical DNA structures enriched at telomeres and oncogenes' promoters. In cancer cells, stabilization of G4 DNAs leads to replication stress and DNA damage accumulation and is therefore considered a promising target for oncotherapy. Here, we designed and synthesized novel quinazoline-based compounds that simultaneously and selectively affect these two well-recognized cancer targets, G4 DNA structures and the STAT3 protein. Using a combination of in vitro assays, NMR, and molecular dynamics simulations, we show that these small, uncharged compounds not only bind to the STAT3 protein but also stabilize G4 structures. In human cultured cells, the compounds inhibit phosphorylation-dependent activation of STAT3 without affecting the antiapoptotic factor STAT1 and cause increased formation of G4 structures, as revealed by the use of a G4 DNA-specific antibody. As a result, treated cells show slower DNA replication, DNA damage checkpoint activation, and an increased apoptotic rate. Importantly, cancer cells are more sensitive to these molecules compared to noncancerous cell lines. This is the first report of a promising class of compounds that not only targets the DNA damage cancer response machinery but also simultaneously inhibits the STAT3-induced cancer cell proliferation, demonstrating a novel approach in cancer therapy.", "doi": "10.1021/jacs.9b11232", "pmid": "31990532", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7307907"}], "notes": [], "created": "2020-01-31T14:38:39.014Z", "modified": "2025-10-17T13:03:57.141Z"}, {"entity": "publication", "iuid": "d84f7247cb044f92938887130565bd64", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d84f7247cb044f92938887130565bd64.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d84f7247cb044f92938887130565bd64"}}, "title": "Fast time-resolved NMR with non-uniform sampling.", "authors": [{"family": "Go\u0142owicz", "given": "Dariusz", "initials": "D"}, {"family": "Kasprzak", "given": "Pawe\u0142", "initials": "P"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Kazimierczuk", "given": "Krzysztof", "initials": "K"}], "type": "journal article", "published": "2020-02-00", "journal": {"title": "Progress in Nuclear Magnetic Resonance Spectroscopy", "issn": "1873-3301", "volume": "116", "pages": "40-55", "issn-l": "0079-6565"}, "abstract": "NMR spectroscopy is a versatile tool for studying time-dependent processes: chemical reactions, phase transitions or macromolecular structure changes. However, time-resolved NMR is usually based on the simplest among available techniques - one-dimensional spectra serving as \"snapshots\" of the studied process. One of the reasons is that multidimensional experiments are very time-expensive due to costly sampling of evolution time space. In this review we summarize efforts to alleviate the problem of limited applicability of multidimensional NMR in time-resolved studies. We focus on techniques based on sparse or non-uniform sampling (NUS), which lead to experimental time reduction by omitting a significant part of the data during measurement and reconstructing it mathematically, adopting certain assumptions about the spectrum. NUS spectra are faster to acquire than conventional ones and thus better suited to the role of \"snapshots\", but still suffer from non-stationarity of the signal i.e. amplitude and frequency variations within a dataset. We discuss in detail how these instabilities affect the spectra, and what are the optimal ways of sampling the non-stationary FID signal. Finally, we discuss related areas of NMR where serial experiments are exploited and how they can benefit from the same NUS-based approaches.", "doi": "10.1016/j.pnmrs.2019.09.003", "pmid": "32130958", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0079-6565(19)30046-9"}], "notes": [], "created": "2023-05-31T16:48:49.125Z", "modified": "2025-10-17T13:03:57.154Z"}, {"entity": "publication", "iuid": "c99b57cb90664ceca649183724112a64", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c99b57cb90664ceca649183724112a64.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c99b57cb90664ceca649183724112a64"}}, "title": "Modulation of Structural Heterogeneity Controls Phytochrome Photoswitching.", "authors": [{"family": "Gustavsson", "given": "Emil", "initials": "E", "orcid": "0000-0003-0166-1786", "researcher": {"href": "https://publications.scilifelab.se/researcher/474b967a7726414288142c12b7b9dc3f.json"}}, {"family": "Isaksson", "given": "Linn\u00e9a", "initials": "L"}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Vrhovac", "given": "Lidija", "initials": "L"}, {"family": "Ihalainen", "given": "Janne A", "initials": "JA"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S"}], "type": "journal article", "published": "2020-01-21", "journal": {"title": "Biophysical Journal", "issn": "1542-0086", "volume": "118", "issue": "2", "pages": "415-421", "issn-l": "0006-3495"}, "abstract": "Phytochromes sense red/far-red light and control many biological processes in plants, fungi, and bacteria. Although the crystal structures of dark- and light-adapted states have been determined, the molecular mechanisms underlying photoactivation remain elusive. Here, we demonstrate that the conserved tongue region of the PHY domain of a 57-kDa photosensory module of Deinococcus radiodurans phytochrome changes from a structurally heterogeneous dark state to an ordered, light-activated state. The results were obtained in solution by utilizing a laser-triggered activation approach detected on the atomic level with high-resolution protein NMR spectroscopy. The data suggest that photosignaling of phytochromes relies on careful modulation of structural heterogeneity of the PHY tongue.", "doi": "10.1016/j.bpj.2019.11.025", "pmid": "31839260", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0006-3495(19)30948-8"}, {"db": "pmc", "key": "PMC6976809"}], "notes": [], "created": "2020-01-07T11:42:31.260Z", "modified": "2025-10-17T13:03:57.202Z"}, {"entity": "publication", "iuid": "2d6fcf51b59f4fb5899c7939ea779473", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2d6fcf51b59f4fb5899c7939ea779473.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2d6fcf51b59f4fb5899c7939ea779473"}}, "title": "Screening for bioactive secondary metabolites in Sri Lankan medicinal plants by microfractionation and targeted isolation of antimicrobial flavonoids from Derris scandens.", "authors": [{"family": "Mohotti", "given": "Supun", "initials": "S"}, {"family": "Rajendran", "given": "Sanjeevan", "initials": "S"}, {"family": "Muhammad", "given": "Taj", "initials": "T"}, {"family": "Str\u00f6mstedt", "given": "Adam A", "initials": "AA"}, {"family": "Adhikari", "given": "Achyut", "initials": "A"}, {"family": "Burman", "given": "Robert", "initials": "R"}, {"family": "de Silva", "given": "E D", "initials": "ED"}, {"family": "G\u00f6ransson", "given": "Ulf", "initials": "U"}, {"family": "Hettiarachchi", "given": "C M", "initials": "CM"}, {"family": "Gunasekera", "given": "Sunithi", "initials": "S"}], "type": "journal article", "published": "2020-01-10", "journal": {"title": "Journal of Ethnopharmacology", "issn": "1872-7573", "volume": "246", "issue": null, "pages": "112158", "issn-l": "0378-8741"}, "abstract": "Sri Lanka is known to have very diverse flora. Many of these species are used for plant-based remedies, which form the integral part of two Sri Lankan systems of traditional medicine, Ayurveda and Deshiya Chikitsa. Despite their widespread use, only a limited number of studies have probed into the scientific evidence for bioactivity of these medicinal plants. Such studies rarely progress to the identification of bioactive natural products.\n\nThe primary aim was to develop a bioactivity screening method and apply it to 50 Sri Lankan medicinal plants where antimicrobial properties could be relevant for its traditional use. The subsequent aim was the progression into defining and characterising potent isolates within targeted compound classes from such plants, i.e. Derris scandens and its antimicrobial flavonoids.\n\nThe plant collection comprised 24 species of Fabaceae, 15 Rubiaceae, 7 Solanaceae and 4 Cucurbitaceae plants. These 50 species were collected based on their ethnopharmacological importance and use in Sri Lankan traditional medicine. Crude extracts from each species were initially subjected to radial disc diffusion and microdilution assays. Subsequently, aqueous extracts of all plants were microfractionated in deep well plates using reversed-phase HPLC. Fractions were tested for antibacterial and cytotoxic activities and masses of target bioactive compounds were identified using mass spectrometry. Bioactive compounds with the masses identified through microfractions were isolated from Derris scandens using reversed-phase HPLC. The isolated pure compounds were characterised using LC-MS and NMR.\n\nCrude aqueous extracts from 19 species showed activity against Gram-positive bacteria (Staphylococcus aureus and Bacillus cereus) in the radial disc diffusion assay. Crude aqueous extracts from 34 plant species and organic extracts from 46 plant species were active against S. aureus (\u22644 mg mL-1) in the microdilution assay. Microfractionation demonstrated antibacterial activity for 19 plants and cytotoxicity for 6 plants. Furthermore, target bioactive compounds and their molecular ions were identified during microfractionation. Dalpanitin and vicenin-3, two of the flavonoids isolated from Derris scandens gave MICs of 23 \u03bcg mL-1 against S. aureus. Dalpanitin also exhibited relevant MICs on Gram-negative bacteria (94 \u03bcg mL-1 against Escherichia coli and Pseudomonas aeruginosa).\n\nThe microfractionation protocol developed in this study enabled time-efficient screening of many plants species, using a small quantity of sample material. In addition, microfractionation served as a guiding tool for identifying individual antimicrobial compounds. Through this process, flavonoids were isolated from Derris scandens, out of which dalpanitin and vicenin-3 showed activity in the low micromolar range. The high hit rate for in vitro antibacterial properties from this ethnopharmacologically guided sample collection gives credence to Sri Lankan traditional herbal medicine as a source for drug discovery.", "doi": "10.1016/j.jep.2019.112158", "pmid": "31421182", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0378-8741(19)31623-X"}], "notes": [], "created": "2020-01-09T13:22:08.766Z", "modified": "2025-10-17T13:03:57.230Z"}, {"entity": "publication", "iuid": "ce0177b7c42141d582b314bf3611f72a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ce0177b7c42141d582b314bf3611f72a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ce0177b7c42141d582b314bf3611f72a"}}, "title": "Regulation of \u03b1-synuclein by chaperones in mammalian cells.", "authors": [{"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}, {"family": "Gerez", "given": "Juan A", "initials": "JA"}, {"family": "Mate\u010dko-Burmann", "given": "Irena", "initials": "I"}, {"family": "Campioni", "given": "Silvia", "initials": "S"}, {"family": "Kumari", "given": "Pratibha", "initials": "P"}, {"family": "Ghosh", "given": "Dhiman", "initials": "D"}, {"family": "Mazur", "given": "Adam", "initials": "A"}, {"family": "Aspholm", "given": "Emelie E", "initials": "EE"}, {"family": "\u0160ulskis", "given": "Darius", "initials": "D"}, {"family": "Wawrzyniuk", "given": "Magdalena", "initials": "M"}, {"family": "Bock", "given": "Thomas", "initials": "T"}, {"family": "Schmidt", "given": "Alexander", "initials": "A"}, {"family": "R\u00fcdiger", "given": "Stefan G D", "initials": "SGD"}, {"family": "Riek", "given": "Roland", "initials": "R"}, {"family": "Hiller", "given": "Sebastian", "initials": "S"}], "type": "journal article", "published": "2020-01-00", "journal": {"title": "Nature", "issn": "1476-4687", "volume": "577", "issue": "7788", "pages": "127-132", "issn-l": "0028-0836"}, "abstract": "Neurodegeneration in patients with Parkinson's disease is correlated with the occurrence of Lewy bodies-intracellular inclusions that contain aggregates of the intrinsically disordered protein \u03b1-synuclein1. The aggregation propensity of \u03b1-synuclein in cells is modulated by specific factors that include post-translational modifications2,3, Abelson-kinase-mediated phosphorylation4,5 and interactions with intracellular machineries such as molecular chaperones, although the underlying mechanisms are unclear6-8. Here we systematically characterize the interaction of molecular chaperones with \u03b1-synuclein in vitro as well as in cells at the atomic level. We find that six highly divergent molecular chaperones commonly recognize a canonical motif in \u03b1-synuclein, consisting of the N terminus and a segment around Tyr39, and hinder the aggregation of \u03b1-synuclein. NMR experiments9 in cells show that the same transient interaction pattern is preserved inside living mammalian cells. Specific inhibition of the interactions between \u03b1-synuclein and the chaperone HSC70 and members of the HSP90 family, including HSP90\u03b2, results in transient membrane binding and triggers a remarkable re-localization of \u03b1-synuclein to the mitochondria and concomitant formation of aggregates. Phosphorylation of \u03b1-synuclein at Tyr39 directly impairs the interaction of \u03b1-synuclein with chaperones, thus providing a functional explanation for the role of Abelson kinase in Parkinson's disease. Our results establish a master regulatory mechanism of \u03b1-synuclein function and aggregation in mammalian cells, extending the functional repertoire of molecular chaperones and highlighting new perspectives for therapeutic interventions for Parkinson's disease.", "doi": "10.1038/s41586-019-1808-9", "pmid": "31802003", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41586-019-1808-9"}, {"db": "pmc", "key": "PMC6930850"}, {"db": "mid", "key": "EMS84680"}], "notes": [], "created": "2020-01-07T11:00:49.664Z", "modified": "2025-10-17T13:03:57.242Z"}, {"entity": "publication", "iuid": "c6df05498a44432f99bdc64a2038a4ab", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c6df05498a44432f99bdc64a2038a4ab.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c6df05498a44432f99bdc64a2038a4ab"}}, "title": "NMR Spectroscopic Analysis to Evaluate the Quality of Insulin: Concentration, Variability, and Excipient Content.", "authors": [{"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Pedersen", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Forsander", "given": "Gun", "initials": "G"}], "type": "journal article", "published": "2020-01-00", "journal": {"title": "J Diabetes Sci Technol", "issn": "1932-2968", "volume": "14", "issue": "1", "pages": "180-184", "issn-l": null}, "abstract": "Known and consistent bioactivity between samples of insulin is essential to correctly estimate the dose. Insulin concentration is not the same thing as bioactivity, however, and methods to correctly determine both are required. Here we show that one dimensional nuclear magnetic resonance (1D NMR), in contrast to, for example, reverse phase high pressure liquid chromatography, can be used to determine both insulin concentration as well as confirm the structural integrity required for activity. In response to the report by Carter and Heinemann, we decided to investigate insulin intended for public use. Insulin from several manufacturers was investigated. Correct insulin concentrations were found in all tested samples although the general sample variability, which possibly could influence the bioactivity, varied depending on insulin type and manufacturer.", "doi": "10.1177/1932296819831995", "pmid": "30782004", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC7189154"}], "notes": [], "created": "2020-01-07T11:43:48.593Z", "modified": "2025-10-17T13:03:57.252Z"}, {"entity": "publication", "iuid": "35ee67ba38754d2e8cf529e8a42afa25", "links": {"self": {"href": "https://publications.scilifelab.se/publication/35ee67ba38754d2e8cf529e8a42afa25.json"}, "display": {"href": "https://publications.scilifelab.se/publication/35ee67ba38754d2e8cf529e8a42afa25"}}, "title": "IDDomainSpotter: Compositional bias reveals domains in long disordered protein regions-Insights from transcription factors.", "authors": [{"family": "Millard", "given": "Peter S", "initials": "PS", "orcid": "0000-0003-1975-952X", "researcher": {"href": "https://publications.scilifelab.se/researcher/2727f453eb524fea9fcdc0c8c3d1fe2b.json"}}, {"family": "Bugge", "given": "Katrine", "initials": "K", "orcid": "0000-0002-6286-6243", "researcher": {"href": "https://publications.scilifelab.se/researcher/abb2ffb2565b43a9b2d4a891575eb611.json"}}, {"family": "Marabini", "given": "Riccardo", "initials": "R", "orcid": "0000-0003-3929-0490", "researcher": {"href": "https://publications.scilifelab.se/researcher/ff6849b36a26415ea6b135100d349fc8.json"}}, {"family": "Boomsma", "given": "Wouter", "initials": "W", "orcid": "0000-0002-8257-3827", "researcher": {"href": "https://publications.scilifelab.se/researcher/3c4fffa2a63147d49079213a8c68e7ed.json"}}, {"family": "Burow", "given": "Meike", "initials": "M", "orcid": "0000-0002-2350-985X", "researcher": {"href": "https://publications.scilifelab.se/researcher/1ac8209b3add4a779776052508bc1896.json"}}, {"family": "Kragelund", "given": "Birthe B", "initials": "BB", "orcid": "0000-0002-7454-1761", "researcher": {"href": "https://publications.scilifelab.se/researcher/03962568e1a945968c337cfe46e6c545.json"}}], "type": "journal article", "published": "2020-01-00", "journal": {"title": "Protein Sci.", "issn": "1469-896X", "volume": "29", "issue": "1", "pages": "169-183", "issn-l": "0961-8368"}, "abstract": "Protein domains constitute regions of distinct structural properties and molecular functions that are retained when removed from the rest of the protein. However, due to the lack of tertiary structure, the identification of domains has been largely neglected for long (>50 residues) intrinsically disordered regions. Here we present a sequence-based approach to assess and visualize domain organization in long intrinsically disordered regions based on compositional sequence biases. An online tool to find putative intrinsically disordered domains (IDDomainSpotter) in any protein sequence or sequence alignment using any particular sequence trait is available at http://www.bio.ku.dk/sbinlab/IDDomainSpotter. Using this tool, we have identified a putative domain enriched in hydrophilic and disorder-promoting residues (Pro, Ser, and Thr) and depleted in positive charges (Arg and Lys) bordering the folded DNA-binding domains of several transcription factors (p53, GCR, NAC46, MYB28, and MYB29). This domain, from two different MYB transcription factors, was characterized biophysically to determine its properties. Our analyses show the domain to be extended, dynamic and highly disordered. It connects the DNA-binding domain to other disordered domains and is present and conserved in several transcription factors from different families and domains of life. This example illustrates the potential of IDDomainSpotter to predict, from sequence alone, putative domains of functional interest in otherwise uncharacterized disordered proteins.", "doi": "10.1002/pro.3754", "pmid": "31642121", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6933863"}], "notes": [], "created": "2020-01-07T11:04:11.544Z", "modified": "2025-10-17T13:03:57.280Z"}, {"entity": "publication", "iuid": "1054ba48e4d1461ab2bbd43b0fedfb1f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1054ba48e4d1461ab2bbd43b0fedfb1f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1054ba48e4d1461ab2bbd43b0fedfb1f"}}, "title": "Regeneration of water-deactivated Cu/SAPO-34(MO) with acids", "authors": [{"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Ahari", "given": "Homayoun", "initials": "H"}, {"family": "Shost", "given": "Mark", "initials": "M"}, {"family": "Zammit", "given": "Michael", "initials": "M"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2020-00-00", "journal": {"title": "Catal. Sci. Technol.", "issn": "2044-4753", "volume": "10", "issue": "5", "pages": "1539-1550", "issn-l": null}, "abstract": null, "doi": "10.1039/c9cy02031d", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:19:56.620Z", "modified": "2025-10-17T13:03:57.293Z"}, {"entity": "publication", "iuid": "1d79165edbf8478ca69c94264d108374", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1d79165edbf8478ca69c94264d108374.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1d79165edbf8478ca69c94264d108374"}}, "title": "An integrative toolbox to unlock the structure and dynamics of protein\u2013surfactant complexes", "authors": [{"family": "Sanchez-Fernandez", "given": "Adrian", "initials": "A", "orcid": "0000-0002-0241-1191", "researcher": {"href": "https://publications.scilifelab.se/researcher/a6d7f1d4ccd743e88aa10b4bae4c3b00.json"}}, {"family": "Diehl", "given": "Carl", "initials": "C"}, {"family": "Houston", "given": "Judith E", "initials": "JE", "orcid": "0000-0001-5205-3620", "researcher": {"href": "https://publications.scilifelab.se/researcher/f8ea55d08da74e2eabf3d0041bb5d728.json"}}, {"family": "Leung", "given": "Anna E", "initials": "AE"}, {"family": "Tellam", "given": "James P", "initials": "JP", "orcid": "0000-0001-9243-1323", "researcher": {"href": "https://publications.scilifelab.se/researcher/68f8568f66564cfaa2d8c6e070d67090.json"}}, {"family": "Rogers", "given": "Sarah E", "initials": "SE", "orcid": "0000-0003-2418-6965", "researcher": {"href": "https://publications.scilifelab.se/researcher/1bb1b0da7d334241824611b5d407a0a6.json"}}, {"family": "Prevost", "given": "Sylvain", "initials": "S", "orcid": "0000-0002-6008-1987", "researcher": {"href": "https://publications.scilifelab.se/researcher/3b2527a87de2432f86f7fab91c3ce41f.json"}}, {"family": "Ulvenlund", "given": "Stefan", "initials": "S", "orcid": "0000-0002-3686-6792", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bcc9fd7086d4203b414ed02fb02d7c2.json"}}, {"family": "Sj\u00f6gren", "given": "Helen", "initials": "H", "orcid": "0000-0003-2592-1239", "researcher": {"href": "https://publications.scilifelab.se/researcher/3cb19c7d5b8c4611ae0ba909897603ca.json"}}, {"family": "Wahlgren", "given": "Marie", "initials": "M", "orcid": "0000-0002-1705-3964", "researcher": {"href": "https://publications.scilifelab.se/researcher/e2bb0f5208294feb8930acbe9cf7920b.json"}}], "type": "journal-article", "published": "2020-00-00", "journal": {"title": "Nanoscale Adv.", "issn": "2516-0230", "volume": "2", "issue": "9", "pages": "4011-4023", "issn-l": null}, "abstract": null, "doi": "10.1039/d0na00194e", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-12-11T09:06:34.918Z", "modified": "2025-10-17T13:03:57.308Z"}, {"entity": "publication", "iuid": "3528d4bfdc954174b783cb3d2b93c352", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3528d4bfdc954174b783cb3d2b93c352.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3528d4bfdc954174b783cb3d2b93c352"}}, "title": "Dynamic Chirality in the Mechanism of Action of Allosteric CD36 Modulators of Macrophage-Driven Inflammation.", "authors": [{"family": "Danelius", "given": "Emma", "initials": "E"}, {"family": "Ohm", "given": "Ragnhild G", "initials": "RG", "orcid": "0000-0002-1928-3819", "researcher": {"href": "https://publications.scilifelab.se/researcher/5b51189bb7d0423ca2064021631f27ff.json"}}, {"family": "Mulumba", "given": "Mukandila", "initials": "M"}, {"family": "Ong", "given": "Huy", "initials": "H"}, {"family": "Chemtob", "given": "Sylvain", "initials": "S"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Lubell", "given": "William D", "initials": "WD", "orcid": "0000-0002-3080-2712", "researcher": {"href": "https://publications.scilifelab.se/researcher/23e555c90d744807a6c9c6d2898fbb97.json"}}], "type": "journal article", "published": "2019-12-26", "journal": {"title": "J. Med. Chem.", "issn": "1520-4804", "volume": "62", "issue": "24", "pages": "11071-11079", "issn-l": "0022-2623"}, "abstract": "Dynamic chirality influences numerous processes in nature from protein folding to catalysis. Azapeptides are peptidomimetics possessing semicarbazide residues that can interconvert between sp2 and sp3 hybridization, resulting in stereodynamic interconversions of pseudo-R and -S-configurations by means of a planar intermediate. Cyclic azapeptides have shown unprecedented binding affinity to the cluster of differentiation 36 receptor (CD36) and ability to mitigate macrophage-driven inflammation by modulation of the toll-like receptor 2/6 pathway. A novel approach to synthesize cyclic peptides via A3-macrocyclization has been used to make R- and S-configuration controls to study the relevance of semicarbazide hybridization for modulator activity. Nuclear magnetic resonance spectroscopy analysis of potent cyclic azapeptide CD36 modulators (e.g., 1 and 2) and related cyclic peptides demonstrated that binding affinity correlated with conformational rigidity, and a hybridization preference for sp2 > S- > R-sp3 semicarbazide nitrogen configuration was evaluated. Evidence of the active conformation and the relevance for dynamic chirality serve as insights for creating cyclic (aza)peptide CD36 modulators to curb inflammation.", "doi": "10.1021/acs.jmedchem.9b00918", "pmid": "31774287", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:49:41.301Z", "modified": "2025-10-17T13:03:57.318Z"}, {"entity": "publication", "iuid": "d27f472235c34ef8a8c34d373360ee89", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d27f472235c34ef8a8c34d373360ee89.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d27f472235c34ef8a8c34d373360ee89"}}, "title": "The potential of magnetisation transfer NMR to monitor the dissolution process of cellulose in cold alkali", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2019-12-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "26", "issue": "18", "pages": "9403-9412", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-019-02728-y", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:48:32.421Z", "modified": "2025-10-17T13:03:57.328Z"}, {"entity": "publication", "iuid": "3a34e2f868504e57a9b0bd7f90e1c62b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3a34e2f868504e57a9b0bd7f90e1c62b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3a34e2f868504e57a9b0bd7f90e1c62b"}}, "title": "Influence of urea on methyl \u03b2-D-glucopyranoside in alkali at different temperatures", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D"}], "type": "journal-article", "published": "2019-12-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "issn-l": null, "volume": "26", "issue": "18", "pages": "9413-9422"}, "abstract": null, "doi": "10.1007/s10570-019-02730-4", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:42:04.107Z", "modified": "2025-10-17T13:03:57.341Z"}, {"entity": "publication", "iuid": "2b69e6724aad4404af9b681b04fdcb9d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2b69e6724aad4404af9b681b04fdcb9d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2b69e6724aad4404af9b681b04fdcb9d"}}, "title": "Interaction between Copper Chaperone Atox1 and Parkinson's Disease Protein \u03b1-Synuclein Includes Metal-Binding Sites and Occurs in Living Cells.", "authors": [{"family": "Horvath", "given": "Istvan", "initials": "I"}, {"family": "Blockhuys", "given": "St\u00e9phanie", "initials": "S"}, {"family": "\u0160ulskis", "given": "Darius", "initials": "D"}, {"family": "Holgersson", "given": "Stellan", "initials": "S"}, {"family": "Kumar", "given": "Ranjeet", "initials": "R"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}, {"family": "Wittung-Stafshede", "given": "Pernilla", "initials": "P", "orcid": "0000-0003-1058-1964", "researcher": {"href": "https://publications.scilifelab.se/researcher/9016aa00d62f439fb15532a1f4ba814e.json"}}], "type": "journal article", "published": "2019-11-20", "journal": {"title": "ACS Chem Neurosci", "issn": "1948-7193", "volume": "10", "issue": "11", "pages": "4659-4668", "issn-l": "1948-7193"}, "abstract": "Alterations in copper ion homeostasis appear coupled to neurodegenerative disorders, but mechanisms are unknown. The cytoplasmic copper chaperone Atox1 was recently found to inhibit amyloid formation in vitro of \u03b1-synuclein, the amyloidogenic protein in Parkinson's disease. As \u03b1-synuclein may have copper-dependent functions, and free copper ions promote \u03b1-synuclein amyloid formation, it is important to characterize the Atox1 interaction with \u03b1-synuclein on a molecular level. Here we applied solution-state nuclear magnetic resonance spectroscopy, with isotopically labeled \u03b1-synuclein and Atox1, to define interaction regions in both proteins. The \u03b1-synuclein interaction interface includes the whole N-terminal part up to Gln24; in Atox1, residues around the copper-binding cysteines (positions 11-16) are mostly perturbed, but additional effects are also found for residues elsewhere in both proteins. Because \u03b1-synuclein is N-terminally acetylated in vivo, we established that Atox1 also inhibits amyloid formation of this variant in vitro, and proximity ligation in human cell lines demonstrated \u03b1-synuclein-Atox1 interactions in situ. Thus, this interaction may provide the direct link between copper homeostasis and amyloid formation in vivo.", "doi": "10.1021/acschemneuro.9b00476", "pmid": "31600047", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:03:19.906Z", "modified": "2025-10-17T13:03:57.367Z"}, {"entity": "publication", "iuid": "f48d1ee7b0f24a59ba8c7d059f4c793d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f48d1ee7b0f24a59ba8c7d059f4c793d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f48d1ee7b0f24a59ba8c7d059f4c793d"}}, "title": "A Chemical Biology Approach to Understanding Molecular Recognition of Lipid II by Nisin(1-12): Synthesis and NMR Ensemble Analysis of Nisin(1-12) and Analogues.", "authors": [{"family": "Dickman", "given": "Rachael", "initials": "R", "orcid": "0000-0003-3139-5423", "researcher": {"href": "https://publications.scilifelab.se/researcher/c392b354f8df4febb3c6a366a2ac3785.json"}}, {"family": "Danelius", "given": "Emma", "initials": "E", "orcid": "0000-0002-7322-9661", "researcher": {"href": "https://publications.scilifelab.se/researcher/738da5a280d04d3b9b1ced257b9ddb7f.json"}}, {"family": "Mitchell", "given": "Serena A", "initials": "SA"}, {"family": "Hansen", "given": "D Flemming", "initials": "DF", "orcid": "0000-0003-0891-220X", "researcher": {"href": "https://publications.scilifelab.se/researcher/c46b312239f344e1bae145aa591151f3.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Tabor", "given": "Alethea B", "initials": "AB", "orcid": "0000-0001-8216-0347", "researcher": {"href": "https://publications.scilifelab.se/researcher/7fd64bbc245c4effa4ae70b49cfec7ec.json"}}], "type": "journal article", "published": "2019-11-18", "journal": {"title": "Chemistry", "issn": "1521-3765", "volume": "25", "issue": "64", "pages": "14572-14582", "issn-l": "0947-6539"}, "abstract": "Natural products that target lipid II, such as the lantibiotic nisin, are strategically important in the development of new antibacterial agents to combat the rise of antimicrobial resistance. Understanding the structural factors that govern the highly selective molecular recognition of lipid II by the N-terminal region of nisin, nisin(1-12), is a crucial step in exploiting the potential of such compounds. In order to elucidate the relationships between amino acid sequence and conformation of this bicyclic peptide fragment, we have used solid-phase peptide synthesis to prepare two novel analogues of nisin(1-12) in which the dehydro residues have been replaced. We have carried out an NMR ensemble analysis of one of these analogues and of the wild-type nisin(1-12) peptide in order to compare the conformations of these two bicyclic peptides. Our analysis has shown the effects of residue mutation on ring conformation. We have also demonstrated that the individual rings of nisin(1-12) are pre-organised to an extent for binding to the pyrophosphate group of lipid II, with a high degree of flexibility exhibited in the central amide bond joining the two rings.", "doi": "10.1002/chem.201902814", "pmid": "31599485", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6899958"}], "notes": [], "created": "2020-01-07T11:41:14.691Z", "modified": "2025-10-17T13:03:57.380Z"}, {"entity": "publication", "iuid": "0c774249314e4416bbdda48b56acf80b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0c774249314e4416bbdda48b56acf80b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0c774249314e4416bbdda48b56acf80b"}}, "title": "Tuning drug release from polyoxazoline-drug conjugates", "authors": [{"family": "Harris", "given": "J Milton", "initials": "JM"}, {"family": "Bentley", "given": "Michael D", "initials": "MD"}, {"family": "Moreadith", "given": "Randall W", "initials": "RW"}, {"family": "Viegas", "given": "Tacey X", "initials": "TX"}, {"family": "Fang", "given": "Zhihao", "initials": "Z"}, {"family": "Yoon", "given": "Kunsang", "initials": "K"}, {"family": "Weimer", "given": "Rebecca", "initials": "R"}, {"family": "Dizman", "given": "Bekir", "initials": "B"}, {"family": "Nordstierna", "given": "Lars", "initials": "L"}], "type": "journal-article", "published": "2019-11-00", "journal": {"title": "European Polymer Journal", "issn": "0014-3057", "volume": "120", "issue": null, "pages": "109241", "issn-l": null}, "abstract": null, "doi": "10.1016/j.eurpolymj.2019.109241", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:04:31.445Z", "modified": "2025-10-17T13:03:57.391Z"}, {"entity": "publication", "iuid": "011d90ef2aa342389985def1f3047529", "links": {"self": {"href": "https://publications.scilifelab.se/publication/011d90ef2aa342389985def1f3047529.json"}, "display": {"href": "https://publications.scilifelab.se/publication/011d90ef2aa342389985def1f3047529"}}, "title": "Structural characterization and biological function of bivalent binding of CD2AP to intrinsically disordered domain of chikungunya virus nsP3 protein", "authors": [{"family": "Agback", "given": "Peter", "initials": "P", "orcid": "0000-0003-2226-0746", "researcher": {"href": "https://publications.scilifelab.se/researcher/84e8e871e8224c9898ad1cfa71481399.json"}}, {"family": "Dominguez", "given": "Francisco", "initials": "F"}, {"family": "Pustovalova", "given": "Yulia", "initials": "Y", "orcid": "0000-0003-3024-1764", "researcher": {"href": "https://publications.scilifelab.se/researcher/1b197bf375344485b02973e24d3e0826.json"}}, {"family": "Lukash", "given": "Tetyana", "initials": "T"}, {"family": "Shiliaev", "given": "Nikita", "initials": "N"}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}, {"family": "Frolov", "given": "Ilya", "initials": "I"}, {"family": "Agback", "given": "Tatiana", "initials": "T", "orcid": "0000-0003-1325-6024", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ded0891ca3d4bdda4082ffa347ca37a.json"}}, {"family": "Frolova", "given": "Elena I", "initials": "EI"}], "type": "journal-article", "published": "2019-11-00", "journal": {"title": "Virology", "issn": "0042-6822", "volume": "537", "pages": "130-142", "issn-l": null}, "abstract": null, "doi": "10.1016/j.virol.2019.08.022", "pmid": "31493651", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:50:30.491Z", "modified": "2025-10-17T13:03:57.403Z"}, {"entity": "publication", "iuid": "5333507788d44f50a6e6cda7acaa8800", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5333507788d44f50a6e6cda7acaa8800.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5333507788d44f50a6e6cda7acaa8800"}}, "title": "Mass transport during coagulation of cellulose-ionic liquid solutions in different non-solvents", "authors": [{"family": "Hedlund", "given": "Artur", "initials": "A", "orcid": "0000-0002-6498-7022", "researcher": {"href": "https://publications.scilifelab.se/researcher/e4d7f8b4fcc2420083d60c38b39e03fc.json"}}, {"family": "Theliander", "given": "Hans", "initials": "H"}, {"family": "K\u00f6hnke", "given": "Tobias", "initials": "T"}], "type": "journal-article", "published": "2019-11-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "26", "issue": "16", "pages": "8525-8541", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-019-02649-w", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:30:35.320Z", "modified": "2025-10-17T13:03:57.415Z"}, {"entity": "publication", "iuid": "dc660476c5cc4fdd8ef36b634fa05cda", "links": {"self": {"href": "https://publications.scilifelab.se/publication/dc660476c5cc4fdd8ef36b634fa05cda.json"}, "display": {"href": "https://publications.scilifelab.se/publication/dc660476c5cc4fdd8ef36b634fa05cda"}}, "title": "Influence of blue mussel (Mytilus edulis) intake on fatty acid composition in erythrocytes and plasma phospholipids and serum metabolites in women with rheumatoid arthritis.", "authors": [{"family": "Lindqvist", "given": "Helen M", "initials": "HM"}, {"family": "Gjertsson", "given": "Inger", "initials": "I"}, {"family": "Andersson", "given": "Sofia", "initials": "S"}, {"family": "Calder", "given": "Philip C", "initials": "PC"}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L"}], "type": "journal article", "published": "2019-11-00", "journal": {"volume": "150", "issn": "1532-2823", "issue": null, "pages": "7-15", "title": "Prostaglandins, Leukotrienes and Essential Fatty Acids (PLEFA)", "issn-l": "0952-3278"}, "abstract": "Intake of blue mussels decreased disease activity in women with rheumatoid arthritis (RA) in the randomized cross-over MIRA (Mussels, inflammation and RA) trial. This study investigates potential causes of the decreased disease activity by analysing fatty acid composition in erythrocytes and plasma phospholipids and serum metabolites in samples from the participants of the MIRA trial. Twenty-three women completed the randomized 2 \u00d7 11-week cross-over dietary intervention, exchanging one cooked meal per day, 5 days a week, with a meal including 75 g blue mussels or 75 g meat. Fatty acid composition in erythrocytes and plasma and 1H Nuclear Magnetic Resonance (1H NMR) metabolomics data were analysed with multivariate data analysis. Orthogonal Projections to Latent Structures with Discriminant Analysis (OPLS-DA) and OPLS with effect projections (OPLS-EP) were performed to compare the two diets. The fatty acid profile in erythrocytes was different after intake of blue mussels compared to the control diet, and all samples were correctly classified to either the blue mussel diet or control diet. Changes following blue mussel intake included significant increases in omega-3 fatty acids eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) at the group level but not for all individuals. The fatty acid profile in plasma phospholipids and 1H NMR serum metabolites did not differ significantly between the diets. To conclude, modelling fatty acids in erythrocytes may be a better biomarker for seafood intake than only EPA and DHA content. The change in fatty acid pattern in erythrocytes could be related to reduction in disease activity, although it cannot be excluded that other factors than omega-3 fatty acids potentiate the effect.", "doi": "10.1016/j.plefa.2019.08.004", "pmid": "31491682", "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0952-3278(19)30041-9"}], "notes": [], "created": "2020-01-07T11:03:46.386Z", "modified": "2025-10-17T13:03:57.426Z"}, {"entity": "publication", "iuid": "42a7ec298f324c6486440214e40b270e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/42a7ec298f324c6486440214e40b270e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/42a7ec298f324c6486440214e40b270e"}}, "title": "Electrochemical Evaluation of a Napthalene Diimide Derivative for Potential Application in Aqueous Organic Redox Flow Batteries", "authors": [{"family": "Wiberg", "given": "Cedrik", "initials": "C"}, {"family": "Owusu", "given": "Francis", "initials": "F"}, {"family": "Wang", "given": "Ergang", "initials": "E"}, {"family": "Ahlberg", "given": "Elisabet", "initials": "E", "orcid": "0000-0002-4946-4979", "researcher": {"href": "https://publications.scilifelab.se/researcher/6372cd074a8b45a5b7bf9c65b1b17e6e.json"}}], "type": "journal-article", "published": "2019-11-00", "journal": {"title": "Energy Technol.", "issn": "2194-4288", "volume": "7", "issue": "11", "pages": "1900843", "issn-l": null}, "abstract": null, "doi": "10.1002/ente.201900843", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:27:00.900Z", "modified": "2025-10-17T13:03:57.437Z"}, {"entity": "publication", "iuid": "120fbefe2b414a11a95ef0ccf189b0b1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/120fbefe2b414a11a95ef0ccf189b0b1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/120fbefe2b414a11a95ef0ccf189b0b1"}}, "title": "A revised solid-state NMR method to assess the crystallinity of cellulose", "authors": [{"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Svenningsson", "given": "Leo", "initials": "L"}, {"family": "Sahlin-Sj\u00f6vold", "given": "Karin", "initials": "K"}, {"family": "Nordstierna", "given": "Lars", "initials": "L"}, {"family": "Westman", "given": "Gunnar", "initials": "G"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2019-11-00", "journal": {"volume": "26", "issn": "0969-0239", "issue": "17", "pages": "8993-9003", "title": "Cellulose", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-019-02718-0", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:24:58.679Z", "modified": "2025-10-17T13:03:57.449Z"}, {"entity": "publication", "iuid": "104f03d669d3488e9f3326a8ef82542b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/104f03d669d3488e9f3326a8ef82542b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/104f03d669d3488e9f3326a8ef82542b"}}, "title": "The SH3 domains of the protein kinases ITK and LCK compete for adjacent sites on T cell-specific adapter protein.", "authors": [{"family": "Andersen", "given": "Thorny Cesilie Bie", "initials": "TCB"}, {"family": "Kristiansen", "given": "Per Eugen", "initials": "PE"}, {"family": "Huszenicza", "given": "Zsuzsa", "initials": "Z"}, {"family": "Johansson", "given": "Maria U", "initials": "MU"}, {"family": "Gopalakrishnan", "given": "Ramakrishna Prabhu", "initials": "RP"}, {"family": "Kjelstrup", "given": "Hanna", "initials": "H"}, {"family": "Boyken", "given": "Scott", "initials": "S"}, {"family": "Sundvold-Gjerstad", "given": "Vibeke", "initials": "V"}, {"family": "Granum", "given": "Stine", "initials": "S"}, {"family": "S\u00f8rli", "given": "Morten", "initials": "M"}, {"family": "Backe", "given": "Paul Hoff", "initials": "PH"}, {"family": "Fulton", "given": "D Bruce", "initials": "DB"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Andreotti", "given": "Amy H", "initials": "AH"}, {"family": "Spurkland", "given": "Anne", "initials": "A", "orcid": "0000-0003-4421-0766", "researcher": {"href": "https://publications.scilifelab.se/researcher/1fde22f7f7ef431c9beeea7e72139711.json"}}], "type": "journal article", "published": "2019-10-18", "journal": {"title": "J. Biol. Chem.", "issn": "1083-351X", "volume": "294", "issue": "42", "pages": "15480-15494", "issn-l": "0021-9258"}, "abstract": "T-cell activation requires stimulation of specific intracellular signaling pathways in which protein-tyrosine kinases, phosphatases, and adapter proteins interact to transmit signals from the T-cell receptor to the nucleus. Interactions of LCK proto-oncogene, SRC family tyrosine kinase (LCK), and the IL-2-inducible T cell kinase (ITK) with the T cell-specific adapter protein (TSAD) promotes LCK-mediated phosphorylation and thereby ITK activation. Both ITK and LCK interact with TSAD's proline-rich region (PRR) through their Src homology 3 (SH3) domains. Whereas LCK may also interact with TSAD through its SH2 domain, ITK interacts with TSAD only through its SH3 domain. To begin to understand on a molecular level how the LCK SH3 and ITK SH3 domains interact with TSAD in human HEK293T cells, here we combined biochemical analyses with NMR spectroscopy. We found that the ITK and LCK SH3 domains potentially have adjacent and overlapping binding sites within the TSAD PRR amino acids (aa) 239-274. Pulldown experiments and NMR spectroscopy revealed that both domains may bind to TSAD aa 239-256 and aa 257-274. Co-immunoprecipitation experiments further revealed that both domains may also bind simultaneously to TSAD aa 242-268. Accordingly, NMR spectroscopy indicated that the SH3 domains may compete for these two adjacent binding sites. We propose that once the associations of ITK and LCK with TSAD promote the ITK and LCK interaction, the interactions among TSAD, ITK, and LCK are dynamically altered by ITK phosphorylation status.", "doi": "10.1074/jbc.RA119.008318", "pmid": "31484725", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6802506"}, {"db": "pii", "key": "S0021-9258(20)33788-1"}, {"db": "PDB", "key": "2LMJ"}, {"db": "PDB", "key": "2RNA"}, {"db": "PDB", "key": "2YUQ"}], "notes": [], "created": "2023-05-31T16:50:17.060Z", "modified": "2025-10-17T13:03:57.461Z"}, {"entity": "publication", "iuid": "1cd87de5c4a04faaad0b688a81901e40", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1cd87de5c4a04faaad0b688a81901e40.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1cd87de5c4a04faaad0b688a81901e40"}}, "title": "Metal free synthesis of ethylene and propylene carbonate from alkylene halohydrin and CO2 at room temperature.", "authors": [{"family": "Khokarale", "given": "Santosh Govind", "initials": "SG", "orcid": "0000-0003-1901-6961", "researcher": {"href": "https://publications.scilifelab.se/researcher/6addeb6374b34e5b8a7ce5f6b17433e5.json"}}, {"family": "Mikkola", "given": "Jyri-Pekka", "initials": "JP"}], "type": "journal article", "published": "2019-10-18", "journal": {"title": "RSC Adv.", "issn": "2046-2069", "volume": "9", "issue": "58", "pages": "34023-34031", "issn-l": "2046-2069"}, "abstract": "Herein we describe a metal free and one-pot pathway for the synthesis of industrially important cyclic carbonates such as ethylene carbonate (EC) and propylene carbonates (PC) from molecular CO2 under mild reaction conditions. In the actual synthesis, the alkylene halohydrins such as alkylene chloro- or bromo or iodohydrin and organic superbase, 1,8-diazabicyclo-[5.4.0]-undec-7-ene (DBU) reacted equivalently with CO2 at room temperature. The syntheses of cyclic carbonates were performed in DMSO as a solvent. Both 1,2 and 1,3 halohydrin precursors were converted into cyclic carbonates except 2-bromo- and iodoethanol, which were reacted equivalently with DBU through n-alkylation and formed corresponding n-alkylated DBU salts instead of forming cyclic carbonates. NMR analysis was used to identify the reaction components in the reaction mixture whereas this technique was also helpful in terms of understanding the reaction mechanism of cyclic carbonate formation. The mechanistic study based on the NMR analysis studies confirmed that prior to the formation of cyclic carbonate, a switchable ionic liquid (SIL) formed in situ from alkylene chlorohydrin, DBU and CO2. As a representative study, the synthesis of cyclic carbonates from 1,2 chlorohydrins was demonstrated where the synthesis was carried out using chlorohydrin as a solvent as well as a reagent. In this case, alkylene chlorohydrin as a solvent not only replaced DMSO in the synthesis but also facilitated an efficient separation of the reaction components from the reaction mixture. The EC or PC, [DBUH][Cl] as well as an excess of the alkylene chlorhydrin were separated from each other following solvent extraction and distillation approaches. In this process, with the applied reaction conditions, >90% yields of EC and PC were achieved. Meanwhile, DBU was recovered from in situ formed [DBUH][Cl] by using NaCl saturated alkaline solution. Most importantly here, we developed a metal free, industrially feasible CO2 capture and utilization approach to obtain EC and PC under mild reaction conditions.", "doi": "10.1039/c9ra06765e", "pmid": "35540956", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC9082319"}, {"db": "pii", "key": "c9ra06765e"}], "notes": [], "created": "2019-11-22T14:29:55.720Z", "modified": "2025-10-17T13:03:57.471Z"}, {"entity": "publication", "iuid": "2a29cbccd74344c5bee00fb53682227d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2a29cbccd74344c5bee00fb53682227d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2a29cbccd74344c5bee00fb53682227d"}}, "title": "Molecular dynamics involving proton exchange of a protic ionic liquid-water mixture studied by NMR spectroscopy.", "authors": [{"family": "Hasani", "given": "Mohammad", "initials": "M", "orcid": "0000-0002-5812-0764", "researcher": {"href": "https://publications.scilifelab.se/researcher/6061fc573b1b4f449ee440cbdd66b3fa.json"}}, {"family": "Nordstierna", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal article", "published": "2019-10-09", "journal": {"title": "Phys Chem Chem Phys", "issn": "1463-9084", "volume": "21", "issue": "39", "pages": "22014-22021", "issn-l": "1463-9076"}, "abstract": "Protic ionic liquids (PILs) are proposed as alternative anhydrous proton conducting electrolytes for intermediate temperature fuel cells. One of the key factors in their performance as electrolytes, as far as charge transport is concerned, is their proton conductivity. Noting the success of water-containing electrolytes and recognising faster proton mobility than structural relaxation (via mechanisms such as Grotthuss) as their advantage, such an advantage is envisaged for PILs and in some cases deduced. As extended hydrogen bond networks and proton exchange are at the heart of these mechanisms, here we report our results on a prototypical characterisation of proton exchange in a PIL (C2HimNTf2)-water mixture. NMR lineshape analysis and exchange spectroscopy (EXSY) are used to quantify the proton exchange rate. The obtained exchange rate is then used to explain the diffusion behaviour of the exchangeable proton as measured by pulse field gradient NMR methods; a marginal anomaly in the translational dynamics of the exchangeable proton in the form of a faster NH proton is observed. As far as we know this is the first report on systematic characterisation of proton exchange in PILs with the aim of understanding its effect on translational motion as a way of discerning exchange related mobility anomalies.", "doi": "10.1039/c9cp03563j", "pmid": "31556889", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:02:53.445Z", "modified": "2025-10-17T13:03:57.483Z"}, {"entity": "publication", "iuid": "8225e98e6c16416bad28e5ef097f8407", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8225e98e6c16416bad28e5ef097f8407.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8225e98e6c16416bad28e5ef097f8407"}}, "title": "Intracrystalline Transport Barriers Affecting the Self-Diffusion of CH4 in Zeolites |Na12|-A and |Na12\u2013K|-A", "authors": [{"family": "Hedin", "given": "Niklas", "initials": "N", "orcid": "0000-0002-7284-2974", "researcher": {"href": "https://publications.scilifelab.se/researcher/36ec1b6fa2654626b17b88e7c9d18412.json"}}, {"family": "Rzepka", "given": "Przemyslaw", "initials": "P", "orcid": "0000-0003-3185-3535", "researcher": {"href": "https://publications.scilifelab.se/researcher/7c11e0ded4eb4ce189f907d4f554b580.json"}}, {"family": "Jasso-Salcedo", "given": "Alma Berenice", "initials": "AB"}, {"family": "Church", "given": "Tamara L", "initials": "TL", "orcid": "0000-0002-0494-9657", "researcher": {"href": "https://publications.scilifelab.se/researcher/72b6f8f1af2d402b904504fcc8ca0686.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal-article", "published": "2019-10-08", "journal": {"title": "Langmuir", "issn": "0743-7463", "volume": "35", "issue": "40", "pages": "12971-12978", "issn-l": null}, "abstract": "Carbon dioxide must be removed from biogas or natural gas to obtain compressed or liquefied methane, and adsorption-driven isolation of CO2 could be improved by developing new adsorbents. Zeolite adsorbents can select CO2 over CH4, and the adsorption of CH4 on zeolite |Na12-Kx|-A is significantly lower for samples with a high Kx+ content, i.e., x > 2. Nevertheless, we show, using 1H NMR experiments, that these zeolites adsorb CH4 after long equilibration times. Pulsed-field gradient NMR experiments indicated that in large crystals of zeolites |Na12-Kx|-A, the long-time diffusion coefficients of CHx4 did not vary with x, and the upper limit of the mean-square displacement was about 1.5 \u03bcm, irrespective of the diffusion time. Also for zeolite |Na12|-A samples of three different particle sizes (\u223c0.44, \u223c2.9, and \u223c10.6 \u03bcm), the upper limit of the mean-square displacement of CH4 was 1.5 \u03bcm and largely independent of the diffusion time. This similarity provided further evidence for an intracrystalline diffusion restriction for CH4 within the medium- and large-sized zeolite A crystals and possibly of clustering and close contact among the small zeolite A crystals. The upper limit of the long-time diffusion coefficient of adsorbed CH4 was (at 1 atm and 298 K) about 10-10 m2/s irrespective of the size of the zeolite particle or the studied content of K+ in zeolites |Na12-Kx|-A and |Nax12|-A. The T1 relaxation time for adsorbed CH4 on zeolites |Na12-Kx|-A with xx > 2 was smaller than for those with x < 2, indicating that the short-time diffusion of CH4 was hindered.", "doi": "10.1021/acs.langmuir.9b02574", "pmid": "31510744", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:48:06.605Z", "modified": "2025-10-17T13:03:57.510Z"}, {"entity": "publication", "iuid": "9d452bb8b9ec4b539551e9e2ca8a20d1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9d452bb8b9ec4b539551e9e2ca8a20d1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9d452bb8b9ec4b539551e9e2ca8a20d1"}}, "title": "Molecular characterization of particulate organic matter in full scale anaerobic digesters: An NMR spectroscopy study.", "authors": [{"family": "Shakeri Yekta", "given": "Sepehr", "initials": "S"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Svensson", "given": "Bo H", "initials": "BH"}, {"family": "Sundgren", "given": "Ingrid", "initials": "I"}, {"family": "Dario", "given": "M\u00e5rten", "initials": "M"}, {"family": "Enrich-Prast", "given": "Alex", "initials": "A"}, {"family": "Hertkorn", "given": "Norbert", "initials": "N"}, {"family": "Bj\u00f6rn", "given": "Annika", "initials": "A"}], "type": "journal article", "published": "2019-10-01", "journal": {"title": "Sci. Total Environ.", "issn": "1879-1026", "volume": "685", "issue": null, "pages": "1107-1115", "issn-l": "0048-9697"}, "abstract": "This study assesses the molecular characteristics of particulate organic matter (POM) in agricultural and food waste digesters and elucidates the molecular properties of the recalcitrant POM fraction, which remains in the digestate after AD process. Molecular properties of POM in influent (substrate) and effluent (digestate) of seven full-scale AD plants (three agricultural waste and four food waste digesters) were characterized and compared using solid-state 13C cross-polarization magic angle spinning (CP-MAS) and solution-state 1H,13C heteronuclear single-quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectroscopy. Comparison of the POM structural compositions of substrate and digestate from each AD plant revealed an enrichment of protein structures relative to the carbohydrates in most cases, implying a preferential degradation of the carbohydrates over proteins and/or increase of microbial biomass upon AD of agricultural and food wastes. Distinctive molecular structures of labile and recalcitrant fractions of POM, subjected to AD, were identified by comparing the NMR spectra of all substrate and digestate POM. Accordingly, the labile POM fraction in food and agricultural solid wastes is characterized by structural entities of lipids and starch-like carbohydrates, whereas recalcitrant POM structures resemble alkyl and aromatic subunits of amino acids, lignin, and polysaccharides with \u03b2-glycosidic linkages. This information serves as a basis to further explore optimization approaches for improving AD of the underutilized POM and the fate of organic matter in digestate-amended arable lands.", "doi": "10.1016/j.scitotenv.2019.06.264", "pmid": "31390701", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0048-9697(19)32837-2"}], "notes": [], "created": "2019-11-22T14:28:03.303Z", "modified": "2025-10-17T13:03:57.522Z"}, {"entity": "publication", "iuid": "1aebd25dde204be3b9efd4dbb982ada4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1aebd25dde204be3b9efd4dbb982ada4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1aebd25dde204be3b9efd4dbb982ada4"}}, "title": "Real time MRI to elucidate the functionality of coating films intended for modified release.", "authors": [{"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Marucci", "given": "Mariagrazia", "initials": "M"}, {"family": "Boissier", "given": "Catherine", "initials": "C"}, {"family": "Hj\u00e4rtstam", "given": "Johan", "initials": "J"}, {"family": "Olsson", "given": "Ulf", "initials": "U"}, {"family": "Abrahms\u00e9n-Alami", "given": "Susanna", "initials": "S"}], "type": "journal article", "published": "2019-10-00", "journal": {"title": "Journal of Controlled Release", "issn": "1873-4995", "volume": "311-312", "pages": "117-124", "issn-l": "0168-3659"}, "abstract": "Polymer films based on mixtures of ethyl cellulose (EC) and hydroxypropyl cellulose (HPC) have been widely used to coat pellets and tablets to modify the release profile of drugs. For three different EC/HPC films we used 1H and 19F MRI in combination with a designed release cell to monitor the drug, polymer and water in 5 dimensional (5D) datasets; three spatial, one diffusion or relaxation and a temporal dimension, in real time. We observed that the water inflow through the films correlated with the initiation of the dissolution of the drug in the tablet beneath the film. Leaching of the pore forming HPC further accelerated water penetration and resulted in a drug release onset after a hydrostatic pressure was generated below the film indicated by positional changes of the film. For the more permeable film, both water ingress and drug egress showed a large variability of release over the film surface indicating the heterogeneity of the system. Furthermore, the 1H diffusion dataset revealed the formation of a gel layer of HPC at the film surface. We conclude that the setup presented provides a significant level of details, which are not achieved with traditional methods.", "doi": "10.1016/j.jconrel.2019.08.025", "pmid": "31454531", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0168-3659(19)30509-7"}], "notes": [], "created": "2023-05-31T16:49:58.315Z", "modified": "2025-10-17T13:03:57.533Z"}, {"entity": "publication", "iuid": "4d9f9c0c84da4a90b008764929ad60ba", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4d9f9c0c84da4a90b008764929ad60ba.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4d9f9c0c84da4a90b008764929ad60ba"}}, "title": "Discovery and development of substituted thiadiazoles as inhibitors of Staphylococcus aureus Sortase A", "authors": [{"family": "Wehrli", "given": "Patrick M", "initials": "PM"}, {"family": "Uzelac", "given": "Ivana", "initials": "I"}, {"family": "Olsson", "given": "Thomas", "initials": "T"}, {"family": "Jacso", "given": "Tomas", "initials": "T"}, {"family": "Tietze", "given": "Daniel", "initials": "D"}, {"family": "Gottfries", "given": "Johan", "initials": "J"}], "type": "journal-article", "published": "2019-10-00", "journal": {"title": "Bioorganic & Medicinal Chemistry", "issn": "0968-0896", "issn-l": "0968-0896", "volume": "27", "issue": "19", "pages": "115043"}, "abstract": "High-throughput screening of small-molecule libraries has led to the identification of thiadiazoles as a new class of inhibitors against Staphylococcus aureus sortase A (SrtA). N-(5-((4-nitrobenzyl)thio)-1,3,4-thiadiazol-2-yl)nicotinamide (IC 50 = 3.8 \u00b5M) was identified as a potent inhibitor of SrtA after synthetic modification of hit compounds. Additional ligands developed in this study displayed affinities in the low micromolar range without affecting bacterial growth in vitro. The study also suggest a new mode of action through covalent binding to the active site cysteine.", "doi": "10.1016/j.bmc.2019.115043", "pmid": "31420255", "labels": {"Glycoproteomics and MS Proteomics": "Service", "Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Service"}, "xrefs": [], "notes": [], "created": "2019-09-05T12:14:10.902Z", "modified": "2025-10-17T13:04:28.451Z"}, {"entity": "publication", "iuid": "ba64c3358adb43f997775bfa9de10fd3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ba64c3358adb43f997775bfa9de10fd3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ba64c3358adb43f997775bfa9de10fd3"}}, "title": "Microwave Synthesis of Alkali\u2010Free Hexaniobate, Decaniobate, and Hexatantalate Polyoxometalate Ions", "authors": [{"family": "Rambaran", "given": "Mark A", "initials": "MA", "orcid": "0000-0003-1054-221X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cbfccbdb1f6b460cb2400194a4347ab4.json"}}, {"family": "Pascual\u2010Borr\u00e0s", "given": "Magda", "initials": "M", "orcid": "0000-0001-9919-1334", "researcher": {"href": "https://publications.scilifelab.se/researcher/97763ba5383b430f9a91020bb68282b2.json"}}, {"family": "Ohlin", "given": "C Andr\u00e9", "initials": "CA", "orcid": "0000-0002-3804-6421", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc8a24c050c04953abf72381de7e9885.json"}}], "type": "journal-article", "published": "2019-09-22", "journal": {"title": "Eur. J. Inorg. Chem.", "issn": "1434-1948", "volume": "2019", "issue": "35", "pages": "3913-3918", "issn-l": null}, "abstract": null, "doi": "10.1002/ejic.201900750", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:29:54.703Z", "modified": "2025-10-17T13:03:57.555Z"}, {"entity": "publication", "iuid": "641214fb489541ab8870842426c843be", "links": {"self": {"href": "https://publications.scilifelab.se/publication/641214fb489541ab8870842426c843be.json"}, "display": {"href": "https://publications.scilifelab.se/publication/641214fb489541ab8870842426c843be"}}, "title": "Genetic variance of metabolomic features and their relationship with body weight and body weight gain in Holstein cattle1", "authors": [{"family": "Aliakbari", "given": "Amir", "initials": "A"}, {"family": "Ehsani", "given": "Alireza", "initials": "A"}, {"family": "Vaez Torshizi", "given": "Rasoul", "initials": "R"}, {"family": "L\u00f8vendahl", "given": "Peter", "initials": "P", "orcid": "0000-0002-9852-2944", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bc8c3bafee84e828c8ba75c67dafa5f.json"}}, {"family": "Esfandyari", "given": "Hadi", "initials": "H"}, {"family": "Jensen", "given": "Just", "initials": "J", "orcid": "0000-0003-3291-8468", "researcher": {"href": "https://publications.scilifelab.se/researcher/1511d129667d4cb0ade6b99709d0e811.json"}}, {"family": "Sarup", "given": "Pernille", "initials": "P"}], "type": "journal-article", "published": "2019-09-03", "journal": {"volume": "97", "issn": "0021-8812", "issue": "9", "pages": "3832-3844", "title": "J. Anim. Sci.", "issn-l": null}, "abstract": "In recent years, metabolomics has been used to clarify the biology underlying biological samples. In the field of animal breeding, investigating the magnitude of genetic control on the metabolomic profiles of animals and their relationships with quantitative traits adds valuable information to animal improvement schemes. In this study, we analyzed metabolomic features (MFs) extracted from the metabolomic profiles of 843 male Holstein calves. The metabolomic profiles were obtained using nuclear magnetic resonance (NMR) spectroscopy. We investigated 2 alternative methods to control for peak shifts in the NMR spectra, binning and aligning, to determine which approach was the most efficient for assessing genetic variance. Series of univariate analyses were implemented to elucidate the heritability of each MF. Furthermore, records on BW and ADG from 154 to 294 d of age (ADG154-294), 294 to 336 d of age (ADG294-336), and 154 to 336 d of age (ADG154-336) were used in a series of bivariate analyses to establish the genetic and phenotypic correlations with MFs. Bivariate analyses were only performed for MFs that had a heritability significantly different from zero. The heritabilities obtained in the univariate analyses for the MFs in the binned data set were low (<0.2). In contrast, in the aligned data set, we obtained moderate heritability (0.2 to 0.5) for 3.5% of MFs and high heritability (more than 0.5) for 1% of MFs. The bivariate analyses showed that ~12%, ~3%, ~9%, and ~9% of MFs had significant additive genetic correlations with BW, ADG154-294, ADG294-336, and ADG154-336, respectively. In all of the bivariate analyses, the percentage of significant additive genetic correlations was higher than the percentage of significant phenotypic correlations of the corresponding trait. Our results provided insights into the influence of the underlying genetic mechanisms on MFs. Further investigations in this field are needed for better understanding of the genetic relationship among the MFs and quantitative traits.", "doi": "10.1093/jas/skz228", "pmid": "31278866", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6735847"}, {"db": "pii", "key": "5529273"}], "notes": [], "created": "2020-01-07T11:00:11.661Z", "modified": "2025-10-17T13:03:57.565Z"}, {"entity": "publication", "iuid": "66c9a819cb95490099879def3d582c86", "links": {"self": {"href": "https://publications.scilifelab.se/publication/66c9a819cb95490099879def3d582c86.json"}, "display": {"href": "https://publications.scilifelab.se/publication/66c9a819cb95490099879def3d582c86"}}, "title": "Dimerization of 9,10-anthraquinone-2,7-Disulfonic acid (AQDS)", "authors": [{"family": "Wiberg", "given": "Cedrik", "initials": "C"}, {"family": "Carney", "given": "Thomas J", "initials": "TJ"}, {"family": "Brushett", "given": "Fikile", "initials": "F"}, {"family": "Ahlberg", "given": "Elisabet", "initials": "E"}, {"family": "Wang", "given": "Ergang", "initials": "E"}], "type": "journal-article", "published": "2019-09-00", "journal": {"title": "Electrochimica Acta", "issn": "0013-4686", "volume": "317", "pages": "478-485", "issn-l": null}, "abstract": null, "doi": "10.1016/j.electacta.2019.05.134", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:27:19.846Z", "modified": "2025-10-17T13:03:57.575Z"}, {"entity": "publication", "iuid": "d6b33f027be84dbd9321891542419cce", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d6b33f027be84dbd9321891542419cce.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d6b33f027be84dbd9321891542419cce"}}, "title": "A simultaneous assessment of organic matter and trace elements bio-accessibility in substrate and digestate from an anaerobic digestion plant.", "authors": [{"family": "Laera", "given": "Andreina", "initials": "A"}, {"family": "Shakeri Yekta", "given": "Sepehr", "initials": "S"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Buzier", "given": "R\u00e9my", "initials": "R"}, {"family": "Guibaud", "given": "Gilles", "initials": "G"}, {"family": "Dario", "given": "M\u00e5rten", "initials": "M"}, {"family": "Esposito", "given": "Giovanni", "initials": "G"}, {"family": "van Hullebusch", "given": "Eric D", "initials": "ED"}], "type": "journal article", "published": "2019-09-00", "journal": {"title": "Bioresour. Technol.", "issn": "1873-2976", "volume": "288", "issue": null, "pages": "121587", "issn-l": "0960-8524"}, "abstract": "This study evaluates a simultaneous assessment of organic matter (OM) and trace elements (TE) bio-accessibility in substrate and digestate from a full-scale anaerobic digester by a sequential OM extraction method. Simultaneous release of TE was determined along with the extraction of different OM fractions and the effects of extracting reagents on characteristics of OM were evaluated by nuclear magnetic resonance (NMR) spectroscopy. The reagents used for sequential extraction of OM were not enough selective. However, proteins were particularly removed by 0.1 M NaOH, while 72% H 2SO4 mainly extracted hemicellulose and cellulose. The OM fractionation allowed for simultaneous extraction of >60% of total As, Cd, Co, Fe, Mn, Ni and Zn, while the extraction was limited for Al, Cr, Cu, Mo, and Pb. In substrate, >50% of total As, Co, Mn and Ni and <40% of total Fe, Zn and Mo were identified in bio-accessible fractions. In digestate, all elements demonstrated poor bio-accessibility except for As.", "doi": "10.1016/j.biortech.2019.121587", "pmid": "31200348", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0960-8524(19)30817-X"}], "notes": [], "created": "2019-11-22T14:28:01.864Z", "modified": "2025-10-17T13:03:57.600Z"}, {"entity": "publication", "iuid": "4dbd4a90582d4043977063a125f3ace5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4dbd4a90582d4043977063a125f3ace5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4dbd4a90582d4043977063a125f3ace5"}}, "title": "Nucleation of an Activating Conformational Change by a Cation-\u03c0 Interaction.", "authors": [{"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Andersson", "given": "David", "initials": "D", "orcid": "0000-0001-8198-1688", "researcher": {"href": "https://publications.scilifelab.se/researcher/193c9aad4bf14efa9163d63ee9310715.json"}}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Sauer-Eriksson", "given": "Elisabeth", "initials": "E", "orcid": "0000-0003-0124-0199", "researcher": {"href": "https://publications.scilifelab.se/researcher/9435049fbe2745b59e04558cc5201f95.json"}}, {"family": "Linusson", "given": "Anna", "initials": "A"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M", "orcid": "0000-0002-9098-7974", "researcher": {"href": "https://publications.scilifelab.se/researcher/8c6ea8f5c456428db21b1085ad541538.json"}}], "type": "journal article", "published": "2019-08-13", "journal": {"title": "Biochemistry", "issn": "1520-4995", "volume": "58", "issue": "32", "pages": "3408-3412", "issn-l": "0006-2960"}, "abstract": "As a key molecule in biology, adenosine triphosphate (ATP) has numerous crucial functions in, for instance, energetics, post-translational modifications, nucleotide biosynthesis, and cofactor metabolism. Here, we have discovered an intricate interplay between the enzyme adenylate kinase and its substrate ATP. The side chain of an arginine residue was found to be an efficient sensor of the aromatic moiety of ATP through the formation of a strong cation-\u03c0 interaction. In addition to recognition, the interaction was found to have dual functionality. First, it nucleates the activating conformational transition of the ATP binding domain and also affects the specificity in the distant AMP binding domain. In light of the functional consequences resulting from the cation-\u03c0 interaction, it is possible that the mode of ATP recognition may be a useful tool in enzyme design.", "doi": "10.1021/acs.biochem.9b00538", "pmid": "31339702", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:37:53.465Z", "modified": "2025-10-17T13:03:57.635Z"}, {"entity": "publication", "iuid": "00782410bc314ed599c2f4fe0bb4d46f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/00782410bc314ed599c2f4fe0bb4d46f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/00782410bc314ed599c2f4fe0bb4d46f"}}, "title": "Selective Enrichment of Phosphorylated Peptides by Monolithic Polymers Surface Imprinted with bis-Imidazolium Moieties by UV-Initiated Cryopolymerization.", "authors": [{"family": "Liu", "given": "Mingquan", "initials": "M", "orcid": "0000-0002-3023-3900", "researcher": {"href": "https://publications.scilifelab.se/researcher/a078097a196043079bd64c25522b9efb.json"}}, {"family": "Torsetnes", "given": "Silje B\u00f8en", "initials": "SB"}, {"family": "Wierzbicka", "given": "Celina", "initials": "C", "orcid": "0000-0003-3741-9617", "researcher": {"href": "https://publications.scilifelab.se/researcher/46f69e0fbb164e369cc980e35fa85473.json"}}, {"family": "Jensen", "given": "Ole N\u00f8rregaard", "initials": "ON", "orcid": "0000-0003-1862-8528", "researcher": {"href": "https://publications.scilifelab.se/researcher/fbd786f4880a462c9bbd82ac8ba18471.json"}}, {"family": "Sellergren", "given": "B\u00f6rje", "initials": "B", "orcid": "0000-0002-2392-3305", "researcher": {"href": "https://publications.scilifelab.se/researcher/112fc959b73c48ff94d288e3971dd90b.json"}}, {"family": "Irgum", "given": "Knut", "initials": "K", "orcid": "0000-0003-3457-7564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a53af6b9ed8a45748869319a088b15bf.json"}}], "type": "journal article", "published": "2019-08-06", "journal": {"title": "Anal. Chem.", "issn": "1520-6882", "volume": "91", "issue": "15", "pages": "10188-10196", "issn-l": "0003-2700"}, "abstract": "Reversible protein phosphorylation on serine, threonine, and tyrosine residues is essential for fast, specific, and accurate signal transduction in cells. Up to now, the identification and quantification of phosphorylated amino acids, peptides, and proteins continue to be one of the significant challenges in contemporary bioanalytical research. In this paper, a series of surface grafted monoliths in the capillary format targeting phosphorylated serine has been prepared by first synthesizing a monolithic core substrate material based on trimethylolpropane trimethacrylate, onto which a thin surface-imprinted layer was established by oriented photografting of a variety of mono- and bis-imidazolium host monomers at subzero temperature, using six different continuous or pulsed UV light sources. The imprinted monolith capillaries were evaluated in a capillary liquid chromatographic system connected to a mass spectrometer in order to test the specific retention of phosphorylated peptides. Site-specific recognition selectivity and specificity for phosphorylated serine was demonstrated when separating amino acids and peptides, proving that the optimized materials could be used as novel trapping media in affinity-based phosphoproteomic analysis.", "doi": "10.1021/acs.analchem.9b02211", "pmid": "31283183", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:29:55.044Z", "modified": "2025-10-17T13:03:57.652Z"}, {"entity": "publication", "iuid": "fe3ab320b92346d5b12163a423ad215d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fe3ab320b92346d5b12163a423ad215d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fe3ab320b92346d5b12163a423ad215d"}}, "title": "Viral mimetic priming enhances \u03b1-synuclein-induced degeneration: Implications for Parkinson's disease.", "authors": [{"family": "Olsen", "given": "Laura K", "initials": "LK"}, {"family": "Cairns", "given": "Andrew G", "initials": "AG"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Moriarty", "given": "Niamh", "initials": "N"}, {"family": "Cabre", "given": "Silvia", "initials": "S"}, {"family": "Alamilla", "given": "Veronica R", "initials": "VR"}, {"family": "Almqvist", "given": "Fredrik", "initials": "F"}, {"family": "Dowd", "given": "Eil\u00eds", "initials": "E"}, {"family": "McKernan", "given": "Declan P", "initials": "DP"}], "type": "journal article", "published": "2019-08-00", "journal": {"title": "Brain, Behavior, and Immunity", "issn": "1090-2139", "volume": "80", "issue": null, "pages": "525-535", "issn-l": "0889-1591"}, "abstract": "Evidence is accumulating to suggest that viral infections and consequent viral-mediated neuroinflammation may contribute to the etiology of idiopathic Parkinson's disease. Moreover, viruses have been shown to influence \u03b1-synuclein oligomerization as well as the autophagic clearance of abnormal intra-cellular proteins aggregations, both of which are key neuropathological events in Parkinson's disease pathogenesis. To further investigate the interaction between viral-mediated neuroinflammation and \u03b1-synuclein aggregation in the context of Parkinson's disease, this study sought to determine the impact of viral neuroinflammatory priming on \u03b1-synuclein aggregate-induced neuroinflammation and neurotoxicity in the rat nigrostriatal pathway. To do so, male Sprague-Dawley rats were intra-nigrally injected with a synthetic mimetic of viral dsRNA (poly I:C) followed two weeks later by a peptidomimetic small molecule which accelerates \u03b1-synuclein fibril formation (FN075). The impact of the viral priming on \u03b1-synuclein aggregation-induced neuroinflammation, neurodegeneration and motor dysfunction was assessed. We found that prior administration of the viral mimetic poly I:C significantly exacerbated or precipitated the \u03b1-synuclein aggregate induced neuropathological and behavioral effects. Specifically, sequential exposure to the two challenges caused a significant increase in nigral microgliosis (p < 0.001) and astrocytosis (p < 0.01); precipitated a significant degeneration of the nigrostriatal cell bodies (p < 0.05); and precipitated a significant impairment in forelimb kinesis (p < 0.01) and sensorimotor integration (p < 0.01). The enhanced sensitivity of the nigrostriatal neurons to pathological \u03b1-synuclein aggregation after viral neuroinflammatory priming further suggests that viral infections may contribute to the etiology and pathogenesis of Parkinson's disease.", "doi": "10.1016/j.bbi.2019.04.036", "pmid": "31029796", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0889-1591(18)30768-2"}], "notes": [], "created": "2019-12-20T16:14:57.348Z", "modified": "2025-10-17T13:03:57.662Z"}, {"entity": "publication", "iuid": "a4911d67bfd54f8ba9b2eb9126fec000", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a4911d67bfd54f8ba9b2eb9126fec000.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a4911d67bfd54f8ba9b2eb9126fec000"}}, "title": "Molecular insights into hypomineralized enamel.", "authors": [{"family": "Malmberg", "given": "Per", "initials": "P"}, {"family": "Nor\u00e9n", "given": "J\u00f6rgen G", "initials": "JG"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal article", "published": "2019-08-00", "journal": {"title": "Eur. J. Oral Sci.", "issn": "1600-0722", "volume": "127", "issue": "4", "pages": "340-346", "issn-l": "0909-8836"}, "abstract": "Hypomineralized enamel may be found in connection with the condition molar incisor hypomineralization (MIH), which has a prevalence of around 15% in most parts of the world. Molar incisor hypomineralization is associated with extensive objective and subjective problems, such as hypersensitivity of the affected teeth, enamel breakdown, and problems with retention of restorations. The etiology behind MIH has not yet been elucidated, but a number of possible factors, which affect the same or different functions of ameloblasts during their different stages of maturation, have been suggested. The aim of this study was to utilize multi-nuclear, solid-state nuclear magnetic resonance (ss-NMR) and time-of-flight secondary ion mass spectroscopy (ToF-SIMS) to elucidate any differences, at a molecular level, between enamel powder prepared from normal, healthy teeth and enamel powder prepared from teeth diagnosed with MIH. 31 P and 23 Na ss-NMR confirmed the presence of and two different Na HPO 4 2 - + sites in hypomineralized enamel, suggesting a heterogeneous chemical composition. The content of organic components was higher in hypomineralized enamel, as shown by both 13 C ss-NMR and ToF-SIMS, indicating the presence of higher numbers of proteins and phospholipids. The interplay between both is necessary for the formation and mineralization of enamel, which might be disturbed or halted in hypomineralized enamel.", "doi": "10.1111/eos.12619", "pmid": "31032998", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:43:35.325Z", "modified": "2025-10-17T13:03:57.673Z"}, {"entity": "publication", "iuid": "34a2ef15ab5045ea8f979d61639858b4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/34a2ef15ab5045ea8f979d61639858b4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/34a2ef15ab5045ea8f979d61639858b4"}}, "title": "Microbial utilization of simple carbon substrates in boreal peat soils at low temperatures", "authors": [{"family": "Segura", "given": "Javier H", "initials": "JH"}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Haei", "given": "Mahsa", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Sz\u00e9kely", "given": "Anna", "initials": "A"}, {"family": "Bertilsson", "given": "Stefan", "initials": "S"}, {"family": "\u00d6quist", "given": "Mats G", "initials": "MG"}], "type": "journal-article", "published": "2019-08-00", "journal": {"volume": "135", "issn": "0038-0717", "issue": null, "pages": "438-448", "title": "Soil Biology and Biochemistry", "issn-l": null}, "abstract": null, "doi": "10.1016/j.soilbio.2019.06.006", "pmid": null, "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:24:18.631Z", "modified": "2025-10-17T13:03:57.698Z"}, {"entity": "publication", "iuid": "b50d96bb11744dd793d9494a64f6e8be", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b50d96bb11744dd793d9494a64f6e8be.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b50d96bb11744dd793d9494a64f6e8be"}}, "title": "In-hospital metabolite changes in infective endocarditis-a longitudinal 1H NMR-based study.", "authors": [{"family": "Klein", "given": "Christine Falk", "initials": "CF", "orcid": "0000-0001-9401-6502", "researcher": {"href": "https://publications.scilifelab.se/researcher/416a2b61715e444d9013247e002959db.json"}}, {"family": "Holle", "given": "Sarah Louise Kj\u00f8lhede", "initials": "SLK"}, {"family": "Andersen", "given": "Malene H\u00f8jgaard", "initials": "MH"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Bundgaard", "given": "Henning", "initials": "H"}, {"family": "Iversen", "given": "Kasper Karmark", "initials": "KK"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}], "type": "journal article", "published": "2019-08-00", "journal": {"title": "Eur. J. Clin. Microbiol. Infect. Dis.", "issn": "1435-4373", "volume": "38", "issue": "8", "pages": "1553-1560", "issn-l": "0934-9723"}, "abstract": "Treatment of infective endocarditis (IE) is a 4-6-week provided course of intravenously administered antibiotics. The aim of this study was to investigate how serum metabolites as measured by proton nuclear magnetic resonance ( 1H NMR) spectroscopy are changing over time during the active phase of IE, and to see whether these metabolite changes might be used to monitor recovery in these patients. Patients hospitalized with first-time IE at Herlev Hospital, Denmark, from September 2015 to June 2017 were included. Longitudinal blood sampling was performed and serum was analyzed using 1H NMR. Orthogonal projection to latent structures discriminant analysis (OPLS-DA) was used to separate sample groups and analyze differences in metabolite profiles. Thirteen patients were included in the study (77% men, median age 62 years (IQR 53-77)). All patients were cured during the hospitalization without any relapse during 6 months of follow-up. We analyzed 61 serum samples (median 5 samples, range 2-8 per person) drawn in the treatment period after IE diagnosis. The main changes during the in-hospital period were decreased levels of glucose, mannose, leucine, isoleucine, phenylalanine, tyrosine, and signals from polyols and N-acetylated protein. The metabolomic changes could in contrast to the routinely used parameters CRP and leucocyte levels distinguish between the early and late stages of disease treatment. We present the first longitudinal study of 1H NMR metabolomics in patients with infective endocarditis. The metabolomic changes show a promising strength compared to routinely used clinical parameters.", "doi": "10.1007/s10096-019-03586-z", "pmid": "31119577", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1007/s10096-019-03586-z"}], "notes": [], "created": "2020-01-07T11:43:00.353Z", "modified": "2025-10-17T13:03:57.723Z"}, {"entity": "publication", "iuid": "09a114f61f2f45a4b254ab60e2a9d93a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/09a114f61f2f45a4b254ab60e2a9d93a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/09a114f61f2f45a4b254ab60e2a9d93a"}}, "title": "Boreal tree species affect soil organic matter composition and saprotrophic mineralization rates", "authors": [{"family": "Segura", "given": "Javier H", "initials": "JH"}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Serk", "given": "Henrik", "initials": "H"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Tolu", "given": "Julie", "initials": "J"}, {"family": "\u00d6quist", "given": "Mats G", "initials": "MG"}], "type": "journal-article", "published": "2019-08-00", "journal": {"volume": "441", "issn": "0032-079X", "issue": "1-2", "pages": "173-190", "title": "Plant Soil", "issn-l": null}, "abstract": null, "doi": "10.1007/s11104-019-04105-x", "pmid": null, "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:24:17.492Z", "modified": "2025-10-17T13:03:57.737Z"}, {"entity": "publication", "iuid": "a8a03bd63d704bc499a3bc17628952bd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a8a03bd63d704bc499a3bc17628952bd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a8a03bd63d704bc499a3bc17628952bd"}}, "title": "Computational and Experimental Druggability Assessment of Human DNA Glycosylases.", "authors": [{"family": "Michel", "given": "Maurice", "initials": "M", "orcid": "0000-0003-3261-2493", "researcher": {"href": "https://publications.scilifelab.se/researcher/4f7cb5d695254481b745f86a824ac1b5.json"}}, {"family": "Visnes", "given": "Torkild", "initials": "T", "orcid": "0000-0003-1047-988X", "researcher": {"href": "https://publications.scilifelab.se/researcher/599a0da924424d098adc248b67fabf05.json"}}, {"family": "Homan", "given": "Evert J", "initials": "EJ"}, {"family": "Seashore-Ludlow", "given": "Brinton", "initials": "B"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Wiita", "given": "Elis\u00e9e", "initials": "E"}, {"family": "Vallin", "given": "Karl", "initials": "K"}, {"family": "Paulin", "given": "Cynthia B J", "initials": "CBJ"}, {"family": "Zhang", "given": "Jiaxi", "initials": "J"}, {"family": "Wallner", "given": "Olov", "initials": "O"}, {"family": "Scobie", "given": "Martin", "initials": "M"}, {"family": "Schmidt", "given": "Andreas", "initials": "A"}, {"family": "Jenmalm-Jensen", "given": "Annika", "initials": "A"}, {"family": "Warpman Berglund", "given": "Ulrika", "initials": "U"}, {"family": "Helleday", "given": "Thomas", "initials": "T", "orcid": "0000-0002-7384-092X", "researcher": {"href": "https://publications.scilifelab.se/researcher/3d7256c271ea4adea404d4ff355f804e.json"}}], "type": "journal article", "published": "2019-07-31", "journal": {"volume": "4", "issn": "2470-1343", "issue": "7", "pages": "11642-11656", "title": "ACS Omega", "issn-l": "2470-1343"}, "abstract": "Due to a polar or even charged binding interface, DNA-binding proteins are considered extraordinarily difficult targets for development of small-molecule ligands and only a handful of proteins have been targeted successfully to date. Recently, however, it has been shown that development of selective and efficient inhibitors of 8-oxoguanine DNA glycosylase is possible. Here, we describe the initial druggability assessment of DNA glycosylases in a computational setting and experimentally investigate several methods to target endonuclease VIII-like 1 (NEIL1) with small-molecule inhibitors. We find that DNA glycosylases exhibit good predicted druggability in both DNA-bound and -unbound states. Furthermore, we find catalytic sites to be highly flexible, allowing for a range of interactions and binding partners. One flexible catalytic site was rationalized for NEIL1 and further investigated experimentally using both a biochemical assay in the presence of DNA and a thermal shift assay in the absence of DNA.", "doi": "10.1021/acsomega.9b00162", "pmid": "31460271", "labels": {"Swedish NMR Centre": "Collaborative", "Chemical Biology Consortium Sweden": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6682003"}], "notes": [], "created": "2019-11-22T14:28:02.268Z", "modified": "2025-10-17T13:04:28.547Z"}, {"entity": "publication", "iuid": "0283aa0263084264821168424a351645", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0283aa0263084264821168424a351645.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0283aa0263084264821168424a351645"}}, "title": "Serum metabolite profiles of habitual diet: evaluation by 1H-nuclear magnetic resonance analysis.", "authors": [{"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}], "type": "journal article", "published": "2019-07-01", "journal": {"title": "Am. J. Clin. Nutr.", "issn": "1938-3207", "volume": "110", "issue": "1", "pages": "53-62", "issn-l": "0002-9165"}, "abstract": "Objective and reliable methods to measure dietary exposure and prove associations and causation between diet and health are desirable.\n\nThe aim of this study was to investigate if 1H-nuclear magnetic resonance (1H-NMR) analysis of serum samples may be used as an objective method to discriminate vegan, vegetarian, and omnivore diets. Specifically, the aim was to identify a metabolite pattern that separated meat-eaters from non-meat-eaters and vegans from nonvegans.\n\nHealthy volunteers (45 men and 75 women) complying with habitual vegan (n = 43), vegetarian (n = 24 + vegetarians adding fish n = 13), or omnivore (n = 40) diets were enrolled in the study. Data were collected on clinical phenotype, body composition, lifestyle including a food-frequency questionnaire (FFQ), and a 4-d weighed food diary. Serum samples were analyzed by routine clinical test and for metabolites by 1H-NMR spectroscopy. NMR data were nonnormalized, UV-scaled, and analyzed with multivariate data analysis [principal component analysis, orthogonal projections to latent structures (OPLS) and OPLS with discriminant analysis]. In the multivariate analysis volunteers were assigned as meat-eaters (omnivores), non-meat-eaters (vegans and vegetarians), vegans, or nonvegans (lacto-ovo-vegetarians, vegetarians adding fish, and omnivores). Metabolites were identified by line-fitting of 1D 1H-NMR spectra and the use of statistical total correlation spectroscopy.\n\nAlthough many metabolites differ in concentration between men and women as well as by age, body mass index, and body composition, it was possible to correctly classify 97.5% of the meat-eaters compared with non-meat-eaters and 92.5% of the vegans compared with nonvegans. The branched-chain amino acids, creatine, lysine, 2-aminobutyrate, glutamine, glycine, trimethylamine, and 1 unidentified metabolite were among the most important metabolites in the discriminating patterns in relation to intake of both meat and other animal products.\n\n1H-NMR serum metabolomics appears to be a possible objective tool to identify and predict habitual intake of meat and other animal products in healthy subjects. These results should be confirmed in larger cohort studies or intervention trials. This trial was registered at clinicaltrials.gov as NCT02039609.", "doi": "10.1093/ajcn/nqz032", "pmid": "31127814", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6885523"}, {"db": "pii", "key": "S0002-9165(22)01152-2"}, {"db": "ClinicalTrials.gov", "key": "NCT02039609"}], "notes": [], "created": "2023-05-31T16:47:18.065Z", "modified": "2025-10-17T13:03:57.765Z"}, {"entity": "publication", "iuid": "08404e09fa454f07993c702f845882b9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/08404e09fa454f07993c702f845882b9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/08404e09fa454f07993c702f845882b9"}}, "title": "Surface activated polyethylene separator promoting Li+ ion transport in gel polymer electrolytes and cycling stability of Li-metal anode", "authors": [{"family": "Qiu", "given": "Zhengfu", "initials": "Z"}, {"family": "Shi", "given": "Liyi", "initials": "L"}, {"family": "Wang", "given": "Zhuyi", "initials": "Z", "orcid": "0000-0002-6326-8106", "researcher": {"href": "https://publications.scilifelab.se/researcher/1029908e90e445059f2adbb5e825d28a.json"}}, {"family": "Mindemark", "given": "Jonas", "initials": "J"}, {"family": "Zhu", "given": "Jiefang", "initials": "J", "orcid": "0000-0002-6531-185X", "researcher": {"href": "https://publications.scilifelab.se/researcher/c13462bba9c14cc4a4c934d78b94f4c3.json"}}, {"family": "Edstr\u00f6m", "given": "Kristina", "initials": "K"}, {"family": "Zhao", "given": "Yin", "initials": "Y", "orcid": "0000-0001-6718-2994", "researcher": {"href": "https://publications.scilifelab.se/researcher/aada018379a047198c00fd0b339b1db0.json"}}, {"family": "Yuan", "given": "Shuai", "initials": "S"}], "type": "journal-article", "published": "2019-07-00", "journal": {"volume": "368", "issn": "1385-8947", "issue": null, "pages": "321-330", "title": "Chemical Engineering Journal", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cej.2019.02.107", "pmid": null, "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:29:56.107Z", "modified": "2025-10-17T13:03:57.778Z"}, {"entity": "publication", "iuid": "d0a40b44cec04eccaf54f2d7c36e8072", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d0a40b44cec04eccaf54f2d7c36e8072.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d0a40b44cec04eccaf54f2d7c36e8072"}}, "title": "1H NMR profiling of the 6-OHDA parkinsonian rat brain reveals metabolic alterations and signs of recovery after N-acetylcysteine treatment.", "authors": [{"family": "Virel", "given": "Ana", "initials": "A"}, {"family": "Dudka", "given": "Ilona", "initials": "I"}, {"family": "Laterveer", "given": "Rutger", "initials": "R"}, {"family": "Af Bjerk\u00e9n", "given": "Sara", "initials": "S"}], "type": "journal article", "published": "2019-07-00", "journal": {"volume": "98", "issn": "1095-9327", "issue": null, "pages": "131-139", "title": "Molecular and Cellular Neuroscience", "issn-l": "1044-7431"}, "abstract": "Parkinson's disease is the second most common neurodegenerative disease caused by degeneration of dopamine neurons in the substantia nigra. The origin and causes of dopamine neurodegeneration in Parkinson's disease are not well understood but oxidative stress may play an important role in its onset. Much effort has been dedicated to find biomarkers indicative of oxidative stress and neurodegenerative processes in parkinsonian brains. By using proton nuclear magnetic resonance ( 1H NMR) to identify and quantify key metabolites, it is now possible to elucidate the metabolic pathways affected by pathological conditions like neurodegeneration. The metabolic disturbances in the 6-hydroxydopamine (6-OHDA) hemiparkinsonian rat model were monitored and the nature and size of these metabolic alterations were analyzed. The results indicate that a unilateral injection of 6-OHDA into the striatum causes metabolic changes that not only affect the injected hemisphere but also the contralateral, non-lesioned side. We could clearly identify specific metabolic pathways that were affected, which were mostly related with oxidative stress and neurotransmission. In addition, a partial metabolic recovery by carrying out an antioxidant treatment with N-acetylcysteine (NAC) was observable.", "doi": "10.1016/j.mcn.2019.06.003", "pmid": "31200101", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S1044-7431(19)30049-1"}], "notes": [], "created": "2019-11-22T14:29:14.143Z", "modified": "2025-10-17T13:03:57.793Z"}, {"entity": "publication", "iuid": "6ead369695864c35962e785b3d220535", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6ead369695864c35962e785b3d220535.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6ead369695864c35962e785b3d220535"}}, "title": "Insights into the Exfoliation Process of V2O5\u00b7nH2O Nanosheet Formation Using Real-Time 51V NMR.", "authors": [{"family": "Etman", "given": "Ahmed S", "initials": "AS", "orcid": "0000-0003-0358-2379", "researcher": {"href": "https://publications.scilifelab.se/researcher/08d17b9094384dae8b7e3d21881d9925.json"}}, {"family": "Pell", "given": "Andrew J", "initials": "AJ", "orcid": "0000-0002-2542-8113", "researcher": {"href": "https://publications.scilifelab.se/researcher/47ef8c845de84d3ba40fddefbfb9511f.json"}}, {"family": "Svedlindh", "given": "Peter", "initials": "P"}, {"family": "Hedin", "given": "Niklas", "initials": "N", "orcid": "0000-0002-7284-2974", "researcher": {"href": "https://publications.scilifelab.se/researcher/36ec1b6fa2654626b17b88e7c9d18412.json"}}, {"family": "Zou", "given": "Xiaodong", "initials": "X", "orcid": "0000-0001-6748-6656", "researcher": {"href": "https://publications.scilifelab.se/researcher/b9bd566204e3499db43d53f2adf626e0.json"}}, {"family": "Sun", "given": "Junliang", "initials": "J", "orcid": "0000-0003-4074-0962", "researcher": {"href": "https://publications.scilifelab.se/researcher/a32bff2dca5e4ce19ae4147166594fd2.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}], "type": "journal article", "published": "2019-06-30", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "4", "issue": "6", "pages": "10899-10905", "issn-l": "2470-1343"}, "abstract": "Nanostructured hydrated vanadium oxides (V2O5\u00b7nH2O) are actively being researched for applications in energy storage, catalysis, and gas sensors. Recently, a one-step exfoliation technique for fabricating V2O5\u00b7nH2O nanosheets in aqueous media was reported; however, the underlying mechanism of exfoliation has been challenging to study. Herein, we followed the synthesis of V2O5\u00b7nH2O nanosheets from the V2O5 and VO2 precursors in real time using solution- and solid-state 51V NMR. Solution-state 51V NMR showed that the aqueous solution contained mostly the decavanadate anion [H2V10O28]4- and the hydrated dioxovanadate cation [VO2\u00b74H2O]+, and during the exfoliation process, decavanadate was formed, while the amount of [VO2\u00b74H2O]+ remained constant. The conversion of the solid precursor V2O5, which was monitored with solid-state 51V NMR, was initiated when VO2 was in its monoclinic forms. The dried V2O5\u00b7nH2O nanosheets were weakly paramagnetic because of a minor content of isolated V4+. Its solid-state 51V signal was less than 20% of V2O5 and arose from diamagnetic V4+ or V5+.This study demonstrates the use of real-time NMR techniques as a powerful analysis tool for the exfoliation of bulk materials into nanosheets. A deeper understanding of this process will pave the way to tailor these important materials.", "doi": "10.1021/acsomega.9b00727", "pmid": "31460187", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6648752"}], "notes": [], "created": "2023-05-31T16:31:06.247Z", "modified": "2025-10-17T13:03:57.821Z"}, {"entity": "publication", "iuid": "b7d0da972959431b9c6cf7e087a13774", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b7d0da972959431b9c6cf7e087a13774.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b7d0da972959431b9c6cf7e087a13774"}}, "title": "Recombinant dermatan sulfate is a potent activator of heparin cofactor II-dependent inhibition of thrombin.", "authors": [{"family": "Tykesson", "given": "Emil", "initials": "E", "orcid": "0000-0002-0511-9831", "researcher": {"href": "https://publications.scilifelab.se/researcher/bd615245d50b47639f38f55fbf3f4fe3.json"}}, {"family": "Maccarana", "given": "Marco", "initials": "M"}, {"family": "Thorsson", "given": "Hanna", "initials": "H"}, {"family": "Liu", "given": "Jian", "initials": "J"}, {"family": "Malmstr\u00f6m", "given": "Anders", "initials": "A"}, {"family": "Ellervik", "given": "Ulf", "initials": "U"}, {"family": "Westergren-Thorsson", "given": "Gunilla", "initials": "G"}], "type": "journal article", "published": "2019-06-01", "journal": {"issn": "1460-2423", "volume": "29", "issue": "6", "pages": "446-451", "title": "Glycobiology", "issn-l": "0959-6658"}, "abstract": "The glycosaminoglycan dermatan sulfate (DS) is a well-known activator of heparin cofactor II-dependent inactivation of thrombin. In contrast to heparin, dermatan sulfate has never been prepared recombinantly from material of non-animal origin. Here we report on the enzymatic synthesis of structurally well-defined DS with high anticoagulant activity. Using a microbial K4 polysaccharide and the recombinant enzymes DS-epimerase 1, dermatan 4-O-sulfotransferase 1, uronyl 2-O-sulfotransferase and N-acetylgalactosamine 4-sulfate 6-O-sulfotransferase, several new glycostructures have been prepared, such as a homogenously sulfated IdoA-GalNAc-4S polymer and its 2-O-, 6-O- and 2,6-O-sulfated derivatives. Importantly, the recombinant highly 2,4-O-sulfated DS inhibits thrombin via heparin cofactor II, approximately 20 times better than heparin, enabling manipulation of vascular and extravascular coagulation. The potential of this method can be extended to preparation of specific structures that are of importance for binding and activation of cytokines, and control of inflammation and metastasis, involving extravasation and migration.", "doi": "10.1093/glycob/cwz019", "pmid": "30869126", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC7008404"}, {"db": "pii", "key": "5380615"}], "notes": [], "created": "2023-05-31T16:28:11.332Z", "modified": "2025-10-17T13:03:57.834Z"}, {"entity": "publication", "iuid": "8890ecb398954aa49ae88328e8d431ff", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8890ecb398954aa49ae88328e8d431ff.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8890ecb398954aa49ae88328e8d431ff"}}, "title": "Nitrogen dynamics of decomposing Scots pine needle litter depends on colonizing fungal species.", "authors": [{"family": "Baskaran", "given": "Preetisri", "initials": "P"}, {"family": "Ekblad", "given": "Alf", "initials": "A"}, {"family": "Souc\u00e9marianadin", "given": "Laure N", "initials": "LN"}, {"family": "Hyv\u00f6nen", "given": "Riitta", "initials": "R"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Lindahl", "given": "Bj\u00f6rn D", "initials": "BD"}], "type": "journal article", "published": "2019-06-01", "journal": {"title": "FEMS Microbiol. Ecol.", "issn": "1574-6941", "volume": "95", "issue": "6", "pages": null, "issn-l": "0168-6496"}, "abstract": "In boreal ecosystems plant production is often limited by low availability of nitrogen. Nitrogen retention in below-ground organic pools plays an important role in restricting recirculation to plants and thereby hampers forest production. Saprotrophic fungi are commonly assigned to different decomposer strategies, but how these relate to nitrogen cycling remains to be understood. Decomposition of Scots pine needle litter was studied in axenic microcosms with the ligninolytic litter decomposing basidiomycete Gymnopus androsaceus or the stress tolerant ascomycete Chalara longipes. Changes in chemical composition were followed by 13C CP/MAS NMR spectroscopy and nitrogen dynamics was assessed by the addition of a 15N tracer. Decomposition by C. longipes resulted in nitrogen retention in non-hydrolysable organic matter, enriched in aromatic and alkylic compounds, whereas the ligninolytic G. androsaceus was able to access this pool, counteracting nitrogen retention. Our observations suggest that differences in decomposing strategies between fungal species play an important role in regulating nitrogen retention and release during litter decomposition, implying that fungal community composition may impact nitrogen cycling at the ecosystem level.", "doi": "10.1093/femsec/fiz059", "pmid": "31069387", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "5479879"}], "notes": [], "created": "2019-12-20T16:14:58.179Z", "modified": "2025-10-17T13:03:57.845Z"}, {"entity": "publication", "iuid": "38a712987e5f46a082dc342e459150e6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/38a712987e5f46a082dc342e459150e6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/38a712987e5f46a082dc342e459150e6"}}, "title": "Bax to the future - A novel, high-yielding approach for purification and expression of full-length Bax protein for structural studies.", "authors": [{"family": "Dingeldein", "given": "Artur P G", "initials": "APG"}, {"family": "Lindberg", "given": "Mikael J", "initials": "MJ"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Zhong", "given": "Xueyin", "initials": "X"}, {"family": "Stoll", "given": "Raphael", "initials": "R"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2019-06-00", "journal": {"title": "Protein Expression and Purification", "issn": "1096-0279", "volume": "158", "issue": null, "pages": "20-26", "issn-l": "1046-5928"}, "abstract": "Mitochondria-mediated apoptosis (programmed cell death) involves a sophisticated signaling and regulatory network that is regulated by the Bcl-2 protein family. Members of this family have either pro- or anti-apoptotic functions. An important pro-apoptotic member of this family is the cytosolic Bax. This protein is crucial for the onset of apoptosis by perforating the mitochondrial outer membrane (MOM). This process can be seen as point of no return, since disintegration of the MOM leads to the release of apotogenic factors such as cytochrome c into the cytosol triggering the activation of caspases and subsequent apoptotic steps. Bax is able to interact with the MOM with both its termini, making it inherently difficult to express in E. coli. In this study, we present a novel approach to express and purify full-length Bax with significantly increased yields, when compared to the commonly applied strategy. Using a double fusion approach with an N-terminal GST-tag and a C-terminal Intein-CBD-tag, we were able to render both Bax termini inactive and prevent disruptive interactions from occurring during gene expression. By deploying an Intein-CBD-tag at the C-terminus we were further able to avoid the introduction of any artificial residues, hence ensuring the native like activity of the membrane-penetrating C-terminus of Bax. Further, by engineering a His6-tag to the C-terminus of the CBD-tag we greatly improved the robustness of the purification procedure. We report yields for pure, full-length Bax protein that are increased by an order of magnitude, when compared to commonly used Bax expression protocols.", "doi": "10.1016/j.pep.2019.02.004", "pmid": "30738180", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S1046-5928(18)30226-2"}], "notes": [], "created": "2019-12-20T16:14:57.685Z", "modified": "2025-10-17T13:03:57.855Z"}, {"entity": "publication", "iuid": "2750f4b31f6f4573ba0201eb6880f12c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2750f4b31f6f4573ba0201eb6880f12c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2750f4b31f6f4573ba0201eb6880f12c"}}, "title": "Serum Metabolite Markers of Dementia Through Quantitative NMR Analysis: The Importance of Threonine-Linked Metabolic Pathways.", "authors": [{"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Adolfsson", "given": "Rolf", "initials": "R"}, {"family": "Nordin Adolfsson", "given": "Annelie", "initials": "A"}, {"family": "Nyberg", "given": "Lars", "initials": "L"}, {"family": "\u00d6hman", "given": "Anders", "initials": "A"}], "type": "journal article", "published": "2019-05-28", "journal": {"volume": "69", "issn": "1875-8908", "issue": "3", "pages": "763-774", "title": "J. Alzheimers Dis.", "issn-l": "1387-2877"}, "abstract": "There is a great need for diagnostic biomarkers of impending dementia. Metabolite markers in blood have been investigated in several studies, but inconclusive findings encourage further investigation, particularly in the pre-diagnostic phase. In the present study, the serum metabolomes of 110 dementia or pre-diagnostic dementia individuals and 201 healthy individuals matched for age, gender, and education were analyzed by nuclear magnetic resonance spectroscopy in combination with multivariate data analysis. 58 metabolites were quantified in each of the 311 samples. Individuals with dementia were discriminated from controls using a panel of seven metabolites, while the pre-diagnostic dementia subjects were distinguished from controls using a separate set of seven metabolites, where threonine was a common significant metabolite in both panels. Metabolite and pathway alterations specific for dementia and pre-diagnostic dementia were identified, in particular a disturbed threonine catabolism at the pre-diagnostic stage that extends to several threonine-linked pathways at the dementia stage.", "doi": "10.3233/JAD-181189", "pmid": "31127768", "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "JAD181189"}], "notes": [], "created": "2019-11-22T14:28:51.457Z", "modified": "2025-10-17T13:03:57.865Z"}, {"entity": "publication", "iuid": "e8f5c67b5a554efa8b948b5cfe235bc0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e8f5c67b5a554efa8b948b5cfe235bc0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e8f5c67b5a554efa8b948b5cfe235bc0"}}, "title": "Protic Ionic Liquids Based on the Alkyl-Imidazolium Cation: Effect of the Alkyl Chain Length on Structure and Dynamics.", "authors": [{"family": "Abdurrokhman", "given": "Iqbaal", "initials": "I", "orcid": "0000-0001-9285-9311", "researcher": {"href": "https://publications.scilifelab.se/researcher/1482d4c05fe1463c8942606610eb415c.json"}}, {"family": "Elamin", "given": "Khalid", "initials": "K"}, {"family": "Danyliv", "given": "Olesia", "initials": "O", "orcid": "0000-0002-7406-0255", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fc76ea2ce0645959866f1512357477d.json"}}, {"family": "Hasani", "given": "Mohammad", "initials": "M"}, {"family": "Swenson", "given": "Jan", "initials": "J", "orcid": "0000-0001-5640-4766", "researcher": {"href": "https://publications.scilifelab.se/researcher/20791829da1540ed9327857790d65940.json"}}, {"family": "Martinelli", "given": "Anna", "initials": "A", "orcid": "0000-0001-9885-5901", "researcher": {"href": "https://publications.scilifelab.se/researcher/a4adbd00ead04caaaa107e57fbe67c7b.json"}}], "type": "journal article", "published": "2019-05-09", "journal": {"volume": "123", "issn": "1520-5207", "issue": "18", "pages": "4044-4054", "title": "J. Phys. Chem. B", "issn-l": null}, "abstract": "Protic ionic liquids are known to form extended hydrogen-bonded networks that can lead to properties different from those encountered in the aprotic analogous liquids, in particular with respect to the structure and transport behavior. In this context, the present paper focuses on a wide series of 1-alkyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquids, [HC nIm][TFSI], with the alkyl chain length ( n) on the imidazolium cation varying from ethyl ( n = 2) to dodecyl ( n = 12). A combination of several methods, such as vibrational spectroscopy, wide-angle X-ray scattering (WAXS), broadband dielectric spectroscopy, and 1H NMR spectroscopy, is used to understand the correlation between local cation-anion coordination, nature of nanosegregation, and transport properties. The results indicate the propensity of the -NH site on the cation to form stronger H-bonds with the anion as the alkyl chain length increases. In addition, the position and width of the scattering peak q1 (or the pre-peak), resolved by WAXS and due to the nanosegregation of the polar from the nonpolar domains, are clearly dependent on the alkyl chain length. However, we find no evidence from pulsed-field gradient NMR of a proton motion decoupled from molecular diffusion, hypothesized to be facilitated by the longer N-H bonds localized in the segregated ionic domains. Finally, for all protic ionic liquids investigated, the ionic conductivity displays a Vogel-Fulcher-Tammann dependence on inverse temperature, with an activation energy Ea that also depends on the alkyl chain length, although not strictly linearly.", "doi": "10.1021/acs.jpcb.9b01274", "pmid": "30995045", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-12-18T12:43:53.763Z", "modified": "2025-10-17T13:03:57.881Z"}, {"entity": "publication", "iuid": "d9c53c2a653841cf979f0368b5c1da6b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d9c53c2a653841cf979f0368b5c1da6b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d9c53c2a653841cf979f0368b5c1da6b"}}, "title": "Molecular orientation distribution of regenerated cellulose fibers investigated with rotor synchronized solid state NMR spectroscopy", "authors": [{"family": "Svenningsson", "given": "Leo", "initials": "L", "orcid": "0000-0002-3813-347X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7e976a3078c495c91661553910e8b4a.json"}}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Bialik", "given": "Erik", "initials": "E"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Nordstierna", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}], "type": "journal-article", "published": "2019-05-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "26", "issue": "8", "pages": "4681-4692", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-019-02430-z", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:44:36.476Z", "modified": "2025-10-17T13:03:57.891Z"}, {"entity": "publication", "iuid": "941239e98017414898f4b3f23fce2c6e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/941239e98017414898f4b3f23fce2c6e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/941239e98017414898f4b3f23fce2c6e"}}, "title": "Mineralogical investigations of Jamaican hematite-rich and goethite-rich bauxites using XRD and solid state 27Al and 31P MAS NMR spectroscopy", "authors": [{"family": "Young", "given": "Nijole J", "initials": "NJ"}, {"family": "Coley", "given": "Michael D", "initials": "MD"}, {"family": "Greenaway", "given": "Anthony M", "initials": "AM"}], "type": "journal-article", "published": "2019-05-00", "journal": {"title": "Journal of Geochemical Exploration", "issn": "0375-6742", "volume": "200", "pages": "54-76", "issn-l": null}, "abstract": null, "doi": "10.1016/j.gexplo.2019.01.010", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:26:26.367Z", "modified": "2025-10-17T13:03:57.917Z"}, {"entity": "publication", "iuid": "10971b3610c243aaaf7fe9b336cc58a2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/10971b3610c243aaaf7fe9b336cc58a2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/10971b3610c243aaaf7fe9b336cc58a2"}}, "title": "Dynamic pH-induced conformational changes of the PsbO protein in the fluctuating acidity of the thylakoid lumen.", "authors": [{"family": "Carius", "given": "Anke B", "initials": "AB"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Duchoslav", "given": "Milo\u0161", "initials": "M"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}, {"family": "Samuelsson", "given": "G\u00f6ran", "initials": "G"}, {"family": "Shutova", "given": "Tatyana", "initials": "T", "orcid": "0000-0002-4095-9609", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec5a10e3ad274526b819f24961ab015e.json"}}], "type": "journal article", "published": "2019-05-00", "journal": {"title": "Physiol Plantarum", "issn": "1399-3054", "volume": "166", "issue": "1", "pages": "288-299", "issn-l": "0031-9317"}, "abstract": "The PsbO protein is an essential extrinsic subunit of photosystem II, the pigment-protein complex responsible for light-driven water splitting. Water oxidation in photosystem II supplies electrons to the photosynthetic electron transfer chain and is accompanied by proton release and oxygen evolution. While the electron transfer steps in this process are well defined and characterized, the driving forces acting on the liberated protons, their dynamics and their destiny are all largely unknown. It was suggested that PsbO undergoes proton-induced conformational changes and forms hydrogen bond networks that ensure prompt proton removal from the catalytic site of water oxidation, i.e. the Mn 4 CaO5 cluster. This work reports the purification and characterization of heterologously expressed PsbO from green algae Chlamydomonas reinhardtii and two isoforms from the higher plant Solanum tuberosum (PsbO1 and PsbO2). A comparison to the spinach PsbO reveals striking similarities in intrinsic protein fluorescence and CD spectra, reflecting the near-identical secondary structure of the proteins from algae and higher plants. Titration experiments using the hydrophobic fluorescence probe ANS revealed that eukaryotic PsbO proteins exhibit acid-base hysteresis. This hysteresis is a dynamic effect accompanied by changes in the accessibility of the protein's hydrophobic core and is not due to reversible oligomerization or unfolding of the PsbO protein. These results confirm the hypothesis that pH-dependent dynamic behavior at physiological pH ranges is a common feature of PsbO proteins and causes reversible opening and closing of their \u03b2-barrel domain in response to the fluctuating acidity of the thylakoid lumen.", "doi": "10.1111/ppl.12948", "pmid": "30793329", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-12-20T16:14:55.880Z", "modified": "2025-10-17T13:03:57.950Z"}, {"entity": "publication", "iuid": "e59c8d2141ab4968878bed566cf8bdc0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e59c8d2141ab4968878bed566cf8bdc0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e59c8d2141ab4968878bed566cf8bdc0"}}, "title": "A proton <i>T<\/i><sub>1<\/sub>-nuclear magnetic resonance dispersion study of water motion in snowflakes and hexagonal ice", "authors": [{"family": "Westlund", "given": "Per Olof", "initials": "PO", "orcid": "0000-0002-9277-4534", "researcher": {"href": "https://publications.scilifelab.se/researcher/18985f1db0b64da48e7805cf918c58b3.json"}}], "type": "journal-article", "published": "2019-04-18", "journal": {"title": "Molecular Physics", "issn": "0026-8976", "volume": "117", "issue": "7-8", "pages": "960-967", "issn-l": null}, "abstract": null, "doi": "10.1080/00268976.2018.1541197", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:29:54.359Z", "modified": "2025-10-17T13:03:57.985Z"}, {"entity": "publication", "iuid": "cdc3ddf8d4c147b7bd917cf8669790ba", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cdc3ddf8d4c147b7bd917cf8669790ba.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cdc3ddf8d4c147b7bd917cf8669790ba"}}, "title": "The 1H NMR serum metabolomics response to a two meal challenge: a cross-over dietary intervention study in healthy human volunteers.", "authors": [{"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M", "orcid": "0000-0002-1017-3904", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9aa72cd58034390b5d60d3e4b8a180a.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Karlsson", "given": "G\u00f6ran B", "initials": "GB", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Brunius", "given": "Carl", "initials": "C"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}], "type": "journal article", "published": "2019-04-08", "journal": {"title": "Nutr J", "issn": "1475-2891", "volume": "18", "issue": "1", "pages": "25", "issn-l": "1475-2891"}, "abstract": "Metabolomics represents a powerful tool for exploring modulation of the human metabolome in response to food intake. However, the choice of multivariate statistical approach is not always evident, especially for complex experimental designs with repeated measurements per individual. Here we have investigated the serum metabolic responses to two breakfast meals: an egg and ham based breakfast and a cereal based breakfast using three different multivariate approaches based on the Projections to Latent Structures framework.\n\nIn a cross over design, 24 healthy volunteers ate the egg and ham breakfast and cereal breakfast on four occasions each. Postprandial serum samples were subjected to metabolite profiling using 1H nuclear magnetic resonance spectroscopy and metabolites were identified using 2D nuclear magnetic resonance spectroscopy. Metabolic profiles were analyzed using Orthogonal Projections to Latent Structures with Discriminant Analysis and Effect Projections and ANOVA-decomposed Projections to Latent Structures.\n\nThe Orthogonal Projections to Latent Structures with Discriminant Analysis model correctly classified 92 and 90% of the samples from the cereal breakfast and egg and ham breakfast, respectively, but confounded dietary effects with inter-personal variability. Orthogonal Projections to Latent Structures with Effect Projections removed inter-personal variability and performed perfect classification between breakfasts, however at the expense of comparing means of respective breakfasts instead of all samples. ANOVA-decomposed Projections to Latent Structures managed to remove inter-personal variability and predicted 99% of all individual samples correctly. Proline, tyrosine, and N-acetylated amino acids were found in higher concentration after consumption of the cereal breakfast while creatine, methanol, and isoleucine were found in higher concentration after the egg and ham breakfast.\n\nOur results demonstrate that the choice of statistical method will influence the results and adequate methods need to be employed to manage sample dependency and repeated measurements in cross-over studies. In addition, 1H nuclear magnetic resonance serum metabolomics could reproducibly characterize postprandial metabolic profiles and identify discriminatory metabolites largely reflecting dietary composition.\n\nRegistered with ClinicalTrials.gov, identifier: NCT02039596 . Date of registration: January 17, 2014.", "doi": "10.1186/s12937-019-0446-2", "pmid": "30961592", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1186/s12937-019-0446-2"}, {"db": "pmc", "key": "PMC6454665"}, {"db": "ClinicalTrials.gov", "key": "NCT02039596"}], "notes": [], "created": "2020-01-07T11:44:03.388Z", "modified": "2025-10-17T13:03:58.023Z"}, {"entity": "publication", "iuid": "67c04459d0924d4283e17a0e296b0df2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/67c04459d0924d4283e17a0e296b0df2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/67c04459d0924d4283e17a0e296b0df2"}}, "title": "Pyridine-Fused 2-Pyridones via Povarov and A 3 Reactions: Rapid Generation of Highly Functionalized Tricyclic Heterocycles Capable of Amyloid Fibril Binding.", "authors": [{"family": "Singh", "given": "Pardeep", "initials": "P"}, {"family": "Adolfsson", "given": "Dan E", "initials": "DE"}, {"family": "\u00c5d\u00e9n", "given": "J\u00f6rgen", "initials": "J"}, {"family": "Cairns", "given": "Andrew G", "initials": "AG"}, {"family": "Bartens", "given": "Christian", "initials": "C"}, {"family": "Br\u00e4nnstr\u00f6m", "given": "Kristoffer", "initials": "K"}, {"family": "Olofsson", "given": "Anders", "initials": "A"}, {"family": "Almqvist", "given": "Fredrik", "initials": "F", "orcid": "0000-0003-4646-0216", "researcher": {"href": "https://publications.scilifelab.se/researcher/7468f9e036444b41a4558368d15e83d8.json"}}], "type": "journal article", "published": "2019-04-05", "journal": {"volume": "84", "issn": "1520-6904", "issue": "7", "pages": "3887-3903", "title": "J. Org. Chem.", "issn-l": "0022-3263"}, "abstract": "We here describe the use of three-component reactions to synthesize tricyclic pyridine ring-fused 2-pyridones. The developed protocols have a wide substrate scope and allow for the installation of diverse chemical functionalities on the tricyclic central fragment. Several of these pyridine-fused rigid polyheterocycles are shown to bind to A\u03b2 and \u03b1-synuclein fibrils, which are associated with neurodegenerative diseases.", "doi": "10.1021/acs.joc.8b03015", "pmid": "30862161", "labels": {"Cryo-EM": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-12-20T16:14:56.606Z", "modified": "2025-10-17T13:03:58.043Z"}, {"entity": "publication", "iuid": "bfcbc1c99da74f7fa67f9af115a5e670", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bfcbc1c99da74f7fa67f9af115a5e670.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bfcbc1c99da74f7fa67f9af115a5e670"}}, "title": "Silica-based diffusion probes for use in FRAP and NMR-diffusometry", "authors": [{"family": "Pihl", "given": "Maria", "initials": "M"}, {"family": "Kolman", "given": "Krzysztof", "initials": "K"}, {"family": "Lotsari", "given": "Antiope", "initials": "A"}, {"family": "Ivarsson", "given": "Marie", "initials": "M"}, {"family": "Sch\u00fcster", "given": "Erich", "initials": "E"}, {"family": "Lor\u00e9n", "given": "Niklas", "initials": "N"}, {"family": "Bordes", "given": "Romain", "initials": "R"}], "type": "journal-article", "published": "2019-04-03", "journal": {"title": "Journal of Dispersion Science and Technology", "issn": "0193-2691", "volume": "40", "issue": "4", "pages": "555-562", "issn-l": null}, "abstract": null, "doi": "10.1080/01932691.2018.1472015", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:04:46.948Z", "modified": "2025-10-17T13:03:58.059Z"}, {"entity": "publication", "iuid": "97a509eacdfb4d91b9c7e7bc3c109a17", "links": {"self": {"href": "https://publications.scilifelab.se/publication/97a509eacdfb4d91b9c7e7bc3c109a17.json"}, "display": {"href": "https://publications.scilifelab.se/publication/97a509eacdfb4d91b9c7e7bc3c109a17"}}, "title": "Backbone 1H, 13C, and 15N resonance assignments of BoMan26A, a \u03b2-mannanase of the glycoside hydrolase family 26 from the human gut bacterium Bacteroides ovatus.", "authors": [{"family": "Wernersson", "given": "Sven", "initials": "S"}, {"family": "B\u00e5genholm", "given": "Viktoria", "initials": "V"}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Upadhyay", "given": "Santosh Kumar", "initials": "SK"}, {"family": "St\u00e5lbrand", "given": "Henrik", "initials": "H"}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2019-04-00", "journal": {"volume": "13", "issn": "1874-270X", "issue": "1", "pages": "213-218", "title": "Biomol NMR Assign", "issn-l": null}, "abstract": "Bacteroides ovatus is a member of the human gut microbiota. The importance of this microbial consortium involves the degradation of complex dietary glycans mainly conferred by glycoside hydrolases. In this study we focus on one such catabolic glycoside hydrolase from B. ovatus. The enzyme, termed BoMan26A, is a \u03b2-mannanase that takes part in the hydrolytic degradation of galactomannans. The crystal structure of BoMan26A has previously been determined to reveal a TIM-barrel like fold, but the relation between the protein structure and the mode of substrate processing has not yet been studied. Here we report residue-specific assignments for 95% of the 344 backbone amides of BoMan26A. The assignments form the basis for future studies of the relationship between substrate interactions and protein dynamics. In particular, the potential role of loops adjacent to glycan binding sites is of interest for such studies.", "doi": "10.1007/s12104-019-09879-w", "pmid": "30734154", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1007/s12104-019-09879-w"}, {"db": "pmc", "key": "PMC6439179"}], "notes": [], "created": "2020-01-07T11:44:47.979Z", "modified": "2025-10-17T13:03:58.094Z"}, {"entity": "publication", "iuid": "ea1fd6acf62d400cbab24ec75c74fe7b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ea1fd6acf62d400cbab24ec75c74fe7b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ea1fd6acf62d400cbab24ec75c74fe7b"}}, "title": "Corticosteroids protect infected cells against mycobacterial killing in vitro.", "authors": [{"family": "T\u00fckenmez", "given": "Hasan", "initials": "H", "orcid": "0000-0002-2259-6883", "researcher": {"href": "https://publications.scilifelab.se/researcher/22e2a6e729c344f2a9ea0c76ff9366fe.json"}}, {"family": "Edstr\u00f6m", "given": "Isabel", "initials": "I"}, {"family": "Kalsum", "given": "Sadaf", "initials": "S"}, {"family": "Braian", "given": "Clara", "initials": "C"}, {"family": "Ummanni", "given": "Ramesh", "initials": "R"}, {"family": "Fick", "given": "Stina Berglund", "initials": "SB", "orcid": "0000-0003-4968-8830", "researcher": {"href": "https://publications.scilifelab.se/researcher/29ba8a613d394ef4bd333eb052219035.json"}}, {"family": "Sundin", "given": "Charlotta", "initials": "C"}, {"family": "Lerm", "given": "Maria", "initials": "M"}, {"family": "Elofsson", "given": "Mikael", "initials": "M"}, {"family": "Larsson", "given": "Christer", "initials": "C"}], "type": "journal article", "published": "2019-03-26", "journal": {"volume": "511", "issn": "1090-2104", "issue": "1", "pages": "117-121", "title": "Biochem. Biophys. Res. Commun.", "issn-l": "0006-291X"}, "abstract": "The effect of corticosteroids on human physiology is complex and their use in tuberculosis patients remains controversial. In a high-throughput screening approach designed to discover virulence inhibitors, several corticosteroids were found to prevent cytolysis of fibroblasts infected with mycobacteria. Further experiments with Mycobacterium tuberculosis showed anti-cytolytic activity in the 10 nM range, but no effect on bacterial growth or survival in the absence of host cells at 20 \u03bcM. The results from a panel of corticosteroids with various affinities to the glucocorticoid- and mineralocorticoid receptors indicate that the inhibition of cytolysis most likely is mediated through the glucocorticoid receptor. Using live-imaging of M. tuberculosis-infected human monocyte-derived macrophages, we also show that corticosteroids to some extent control intracellular bacteria. In vitro systems with reduced complexity are to further study and understand the interactions between bacterial infection, immune defense and cell signaling.", "doi": "10.1016/j.bbrc.2019.02.044", "pmid": "30773257", "labels": {"Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0006-291X(19)30232-3"}], "notes": [], "created": "2019-02-20T12:07:35.771Z", "modified": "2025-10-17T13:04:28.599Z"}, {"entity": "publication", "iuid": "2f77d79ec017461a88c1fa896c9db0d3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2f77d79ec017461a88c1fa896c9db0d3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2f77d79ec017461a88c1fa896c9db0d3"}}, "title": "Characterization of Double Leached Waelz Oxide for Identification of Fluoride Mineral", "authors": [{"family": "Sar", "given": "Suchandra", "initials": "S", "orcid": "0000-0001-8800-4695", "researcher": {"href": "https://publications.scilifelab.se/researcher/d8736079383345ce92b59de858985092.json"}}, {"family": "Sundqvist \u00d6kvist", "given": "Lena", "initials": "L"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Engstr\u00f6m", "given": "Fredrik", "initials": "F"}, {"family": "Samuelsson", "given": "Caisa", "initials": "C"}], "type": "journal-article", "published": "2019-03-20", "journal": {"title": "Metals", "issn": "2075-4701", "volume": "9", "issue": "3", "pages": "361", "issn-l": "2075-4701"}, "abstract": null, "doi": "10.3390/met9030361", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:38:07.830Z", "modified": "2025-10-17T13:03:58.125Z"}, {"entity": "publication", "iuid": "9141765037d7488b988d103aee65853c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9141765037d7488b988d103aee65853c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9141765037d7488b988d103aee65853c"}}, "title": "Interaction of toluene with polar stationary phases under conditions typical of hydrophilic interaction chromatography probed by saturation transfer difference nuclear magnetic resonance spectroscopy.", "authors": [{"family": "Shamshir", "given": "Adel", "initials": "A", "orcid": "0000-0002-4321-1639", "researcher": {"href": "https://publications.scilifelab.se/researcher/9593344e98f24fc48bd7efb2710e4b9f.json"}}, {"family": "Dinh", "given": "Ngoc Phuoc", "initials": "NP"}, {"family": "Jonsson", "given": "Tobias", "initials": "T"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Ashiq", "given": "Muhammad Jamshaid", "initials": "MJ"}, {"family": "Irgum", "given": "Knut", "initials": "K", "orcid": "0000-0003-3457-7564", "researcher": {"href": "https://publications.scilifelab.se/researcher/a53af6b9ed8a45748869319a088b15bf.json"}}], "type": "journal article", "published": "2019-03-15", "journal": {"volume": "1588", "issn": "1873-3778", "issue": null, "pages": "58-67", "title": "Journal of Chromatography A", "issn-l": "0021-9673"}, "abstract": "Toluene has been used as void volume (zero retention) marker since the inception of hydrophilic interaction chromatography (HILIC), based on the assumption that its hydrophobicity should prevent it from interacting with stationary phases envisioned to be covered by relatively thick layers of water. Recent work has shown that the void volumes of partly water-swollen HILIC phases are not identical to the volumes probed by toluene, yet the compound is still ubiquitously used as void volume marker. As part of our investigations of the retention mechanisms in HILIC, we probed the extent to which toluene is capable of penetrating into the water-enriched layer and to interact with the functional groups of three commercially available hydrophilic and polar stationary phases with different charge properties and water-retaining abilities, using saturation transfer difference 1H nuclear magnetic resonance (STD-NMR) spectroscopy at high resolution magic angle spinning (HR-MAS) conditions. The test solutions were 1000 ppm of toluene in deuterated acetonitrile and water mixtures, with and without addition of ammonium acetate, in order to mimic a set of conditions typically encountered in HILIC separations. Interactions between toluene and the functional groups on the stationary phases were probed by equilibrating the phases with these eluent mimics and measuring the transfer of magnetization from stationary phase protons to the protons of toluene. Our results show that toluene is indeed capable of traversing the water-enriched layers of all the three tested phases and of interacting with protons that are tightly associated with the stationary phases.", "doi": "10.1016/j.chroma.2018.11.028", "pmid": "30704776", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0021-9673(18)31427-4"}], "notes": [], "created": "2019-01-03T13:28:03.016Z", "modified": "2025-10-17T13:03:58.139Z"}, {"entity": "publication", "iuid": "7f23deeee8024f17a9c8e7ac127d2e9c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7f23deeee8024f17a9c8e7ac127d2e9c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7f23deeee8024f17a9c8e7ac127d2e9c"}}, "title": "Polymer gels with tunable ionic Seebeck coefficient for ultra-sensitive printed thermopiles.", "authors": [{"family": "Zhao", "given": "Dan", "initials": "D"}, {"family": "Martinelli", "given": "Anna", "initials": "A"}, {"family": "Willfahrt", "given": "Andreas", "initials": "A", "orcid": "0000-0003-2321-0986", "researcher": {"href": "https://publications.scilifelab.se/researcher/cf03a4255d3b4279ae689517fba5637c.json"}}, {"family": "Fischer", "given": "Thomas", "initials": "T"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Khan", "given": "Zia Ullah", "initials": "ZU"}, {"family": "Shahi", "given": "Maryam", "initials": "M"}, {"family": "Brill", "given": "Joseph", "initials": "J", "orcid": "0000-0003-2358-8006", "researcher": {"href": "https://publications.scilifelab.se/researcher/618b4ef8b0e6412aa4b9e12b556587ef.json"}}, {"family": "Jonsson", "given": "Magnus P", "initials": "MP", "orcid": "0000-0002-3002-3639", "researcher": {"href": "https://publications.scilifelab.se/researcher/524b110bf1064aee9e5f2a0b4315ff4d.json"}}, {"family": "Fabiano", "given": "Simone", "initials": "S", "orcid": "0000-0001-7016-6514", "researcher": {"href": "https://publications.scilifelab.se/researcher/c562adbdd38f4f41843165f66af9042d.json"}}, {"family": "Crispin", "given": "Xavier", "initials": "X", "orcid": "0000-0001-8845-6296", "researcher": {"href": "https://publications.scilifelab.se/researcher/342b764a135348c4b91448f182c4bca8.json"}}], "type": "journal article", "published": "2019-03-06", "journal": {"title": "Nat Commun", "issn": "2041-1723", "volume": "10", "issue": "1", "pages": "1093", "issn-l": "2041-1723"}, "abstract": "Measuring temperature and heat flux is important for regulating any physical, chemical, and biological processes. Traditional thermopiles can provide accurate and stable temperature reading but they are based on brittle inorganic materials with low Seebeck coefficient, and are difficult to manufacture over large areas. Recently, polymer electrolytes have been proposed for thermoelectric applications because of their giant ionic Seebeck coefficient, high flexibility and ease of manufacturing. However, the materials reported to date have positive Seebeck coefficients, hampering the design of ultra-sensitive ionic thermopiles. Here we report an \"ambipolar\" ionic polymer gel with giant negative ionic Seebeck coefficient. The latter can be tuned from negative to positive by adjusting the gel composition. We show that the ion-polymer matrix interaction is crucial to control the sign and magnitude of the ionic Seebeck coefficient. The ambipolar gel can be easily screen printed, enabling large-area device manufacturing at low cost.", "doi": "10.1038/s41467-019-08930-7", "pmid": "30842422", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1038/s41467-019-08930-7"}, {"db": "pmc", "key": "PMC6403253"}], "notes": [], "created": "2020-01-07T11:45:27.476Z", "modified": "2025-10-17T13:03:58.151Z"}, {"entity": "publication", "iuid": "ee39d6822ee34262b03c4474f528367a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ee39d6822ee34262b03c4474f528367a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ee39d6822ee34262b03c4474f528367a"}}, "title": "Nanomedical Relevance of the Intermolecular Interaction Dynamics-Examples from Lysozymes and Insulins.", "authors": [{"family": "Zhang", "given": "Ruiyan", "initials": "R"}, {"family": "Zhang", "given": "Ning", "initials": "N"}, {"family": "Mohri", "given": "Marzieh", "initials": "M"}, {"family": "Wu", "given": "Lisha", "initials": "L"}, {"family": "Eckert", "given": "Thomas", "initials": "T"}, {"family": "Krylov", "given": "Vadim B", "initials": "VB"}, {"family": "Antosova", "given": "Andrea", "initials": "A"}, {"family": "Ponikova", "given": "Slavomira", "initials": "S"}, {"family": "Bednarikova", "given": "Zuzana", "initials": "Z"}, {"family": "Markart", "given": "Philipp", "initials": "P"}, {"family": "G\u00fcnther", "given": "Andreas", "initials": "A"}, {"family": "Norden", "given": "Bengt", "initials": "B"}, {"family": "Billeter", "given": "Martin", "initials": "M"}, {"family": "Schauer", "given": "Roland", "initials": "R"}, {"family": "Scheidig", "given": "Axel J", "initials": "AJ"}, {"family": "Ratha", "given": "Bhisma N", "initials": "BN"}, {"family": "Bhunia", "given": "Anirban", "initials": "A", "orcid": "0000-0002-8752-2842", "researcher": {"href": "https://publications.scilifelab.se/researcher/bfb28eb649c943d3a8456ad99d1d111b.json"}}, {"family": "Hesse", "given": "Karsten", "initials": "K"}, {"family": "Enani", "given": "Mushira Abdelaziz", "initials": "MA"}, {"family": "Steinmeyer", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Petridis", "given": "Athanasios K", "initials": "AK"}, {"family": "Kozar", "given": "Tibor", "initials": "T"}, {"family": "Gazova", "given": "Zuzana", "initials": "Z", "orcid": "0000-0002-0670-3431", "researcher": {"href": "https://publications.scilifelab.se/researcher/53ca6f0f9a8a4b7da14ca5033a05ff5a.json"}}, {"family": "Nifantiev", "given": "Nikolay E", "initials": "NE", "orcid": "0000-0002-0727-4050", "researcher": {"href": "https://publications.scilifelab.se/researcher/4bd2a44fb6fe48b78b078d75f21ec9c2.json"}}, {"family": "Siebert", "given": "Hans-Christian", "initials": "HC"}], "type": "journal article", "published": "2019-02-28", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "4", "issue": "2", "pages": "4206-4220", "issn-l": "2470-1343"}, "abstract": "Insulin and lysozyme share the common features of being prone to aggregate and having biomedical importance. Encapsulating lysozyme and insulin in micellar nanoparticles probably would prevent aggregation and facilitate oral drug delivery. Despite the vivid structural knowledge of lysozyme and insulin, the environment-dependent oligomerization (dimer, trimer, and multimer) and associated structural dynamics remain elusive. The knowledge of the intra- and intermolecular interaction profiles has cardinal importance for the design of encapsulation protocols. We have employed various biophysical methods such as NMR spectroscopy, X-ray crystallography, Thioflavin T fluorescence, and atomic force microscopy in conjugation with molecular modeling to improve the understanding of interaction dynamics during homo-oligomerization of lysozyme (human and hen egg) and insulin (porcine, human, and glargine). The results obtained depict the atomistic intra- and intermolecular interaction details of the homo-oligomerization and confirm the propensity to form fibrils. Taken together, the data accumulated and knowledge gained will further facilitate nanoparticle design and production with insulin or lysozyme-related protein encapsulation.", "doi": "10.1021/acsomega.8b02471", "pmid": "30847433", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6398350"}], "notes": [], "created": "2020-01-07T11:40:10.439Z", "modified": "2025-10-17T13:03:58.180Z"}, {"entity": "publication", "iuid": "fb550d649c9942b08fcb359114458b65", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fb550d649c9942b08fcb359114458b65.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fb550d649c9942b08fcb359114458b65"}}, "title": "Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding.", "authors": [{"family": "Verteramo", "given": "Maria Luisa", "initials": "ML"}, {"family": "Stenstr\u00f6m", "given": "Olof", "initials": "O"}, {"family": "Ignjatovi\u0107", "given": "Majda Misini", "initials": "MM"}, {"family": "Caldararu", "given": "Octav", "initials": "O"}, {"family": "Olsson", "given": "Martin A", "initials": "MA"}, {"family": "Manzoni", "given": "Francesco", "initials": "F"}, {"family": "Leffler", "given": "Hakon", "initials": "H", "orcid": "0000-0003-4482-8945", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ddf9521718b41aebe37583acb403fd6.json"}}, {"family": "Oksanen", "given": "Esko", "initials": "E"}, {"family": "Logan", "given": "Derek T", "initials": "DT", "orcid": "0000-0002-0098-8560", "researcher": {"href": "https://publications.scilifelab.se/researcher/da2734243cdb4142be696e5a82e788ae.json"}}, {"family": "Nilsson", "given": "Ulf J", "initials": "UJ", "orcid": "0000-0001-5815-9522", "researcher": {"href": "https://publications.scilifelab.se/researcher/5d23150eb03f42ae866d49ff331ebc79.json"}}, {"family": "Ryde", "given": "Ulf", "initials": "U", "orcid": "0000-0001-7653-8489", "researcher": {"href": "https://publications.scilifelab.se/researcher/c80c2663ccfb4573bd922cd627a85655.json"}}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal article", "published": "2019-02-06", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "141", "issue": "5", "pages": "2012-2026", "issn-l": "0002-7863"}, "abstract": "Understanding the driving forces underlying molecular recognition is of fundamental importance in chemistry and biology. The challenge is to unravel the binding thermodynamics into separate contributions and to interpret these in molecular terms. Entropic contributions to the free energy of binding are particularly difficult to assess in this regard. Here we pinpoint the molecular determinants underlying differences in ligand affinity to the carbohydrate recognition domain of galectin-3, using a combination of isothermal titration calorimetry, X-ray crystallography, NMR relaxation, and molecular dynamics simulations followed by conformational entropy and grid inhomogeneous solvation theory (GIST) analyses. Using a pair of diastereomeric ligands that have essentially identical chemical potential in the unbound state, we reduced the problem of dissecting the thermodynamics to a comparison of the two protein-ligand complexes. While the free energies of binding are nearly equal for the R and S diastereomers, greater differences are observed for the enthalpy and entropy, which consequently exhibit compensatory behavior, \u0394\u0394 H\u00b0(R - S) = -5 \u00b1 1 kJ/mol and - T\u0394\u0394 S\u00b0(R - S) = 3 \u00b1 1 kJ/mol. NMR relaxation experiments and molecular dynamics simulations indicate that the protein in complex with the S-stereoisomer has greater conformational entropy than in the R-complex. GIST calculations reveal additional, but smaller, contributions from solvation entropy, again in favor of the S-complex. Thus, conformational entropy apparently dominates over solvation entropy in dictating the difference in the overall entropy of binding. This case highlights an interplay between conformational entropy and solvation entropy, pointing to both opportunities and challenges in drug design.", "doi": "10.1021/jacs.8b11099", "pmid": "30618244", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:38:34.172Z", "modified": "2025-10-17T13:03:58.191Z"}, {"entity": "publication", "iuid": "328b6ece9ae64ba8bdb9d7ef5ec0530b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/328b6ece9ae64ba8bdb9d7ef5ec0530b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/328b6ece9ae64ba8bdb9d7ef5ec0530b"}}, "title": "Insights into hydrothermal aging of phosphorus-poisoned Cu-SSZ-13 for NH3-SCR", "authors": [{"family": "Xie", "given": "Kunpeng", "initials": "K", "orcid": "0000-0001-7927-4167", "researcher": {"href": "https://publications.scilifelab.se/researcher/98c1026d4c1f487f8c4103d76195aa71.json"}}, {"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Kumar", "given": "Ashok", "initials": "A"}, {"family": "Kamasamudram", "given": "Krishna", "initials": "K"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2019-02-00", "journal": {"volume": "241", "issn": "0926-3373", "issue": null, "pages": "205-216", "title": "Applied Catalysis B: Environmental", "issn-l": null}, "abstract": null, "doi": "10.1016/j.apcatb.2018.08.082", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:32.661Z", "modified": "2025-10-17T13:03:58.206Z"}, {"entity": "publication", "iuid": "04b39e87b7e9418a96b64cc8c124866a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/04b39e87b7e9418a96b64cc8c124866a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/04b39e87b7e9418a96b64cc8c124866a"}}, "title": "Low Molecular Mass Myocardial Hyaluronan in Human Hypertrophic Cardiomyopathy.", "authors": [{"family": "Lor\u00e9n", "given": "Christina E", "initials": "CE"}, {"family": "Dahl", "given": "Christen P", "initials": "CP"}, {"family": "Do", "given": "Lan", "initials": "L"}, {"family": "Almaas", "given": "Vibeke M", "initials": "VM"}, {"family": "Geiran", "given": "Odd R", "initials": "OR"}, {"family": "M\u00f6rner", "given": "Stellan", "initials": "S"}, {"family": "Hellman", "given": "Urban", "initials": "U", "orcid": "0000-0002-3822-0725", "researcher": {"href": "https://publications.scilifelab.se/researcher/c114d13c568f4a84b0dc2b4f800a4160.json"}}], "type": "journal article", "published": "2019-01-29", "journal": {"title": "Cells", "issn": "2073-4409", "volume": "8", "issue": "2", "pages": "97", "issn-l": "2073-4409"}, "abstract": "During the development of hypertrophic cardiomyopathy, the heart returns to fetal energy metabolism where cells utilize more glucose instead of fatty acids as a source of energy. Metabolism of glucose can increase synthesis of the extracellular glycosaminoglycan hyaluronan, which has been shown to be involved in the development of cardiac hypertrophy and fibrosis. The aim of this study was to investigate hyaluronan metabolism in cardiac tissue from patients with hypertrophic cardiomyopathy in relation to cardiac growth. NMR and qRT-PCR analysis of human cardiac tissue from hypertrophic cardiomyopathy patients and healthy control hearts showed dysregulated glucose and hyaluronan metabolism in the patients. Gas phase electrophoresis revealed a higher amount of low molecular mass hyaluronan and larger cardiomyocytes in cardiac tissue from patients with hypertrophic cardiomyopathy. Histochemistry showed high concentrations of hyaluronan around individual cardiomyocytes in hearts from hypertrophic cardiomyopathy patients. Experimentally, we could also observe accumulation of low molecular mass hyaluronan in cardiac hypertrophy in a rat model. In conclusion, the development of hypertrophic cardiomyopathy with increased glucose metabolism affected both hyaluronan molecular mass and amount. The process of regulating cardiomyocyte size seems to involve fragmentation of hyaluronan.", "doi": "10.3390/cells8020097", "pmid": "30699940", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "cells8020097"}, {"db": "pmc", "key": "PMC6406527"}], "notes": [], "created": "2019-11-22T14:30:24.777Z", "modified": "2025-10-17T13:03:58.216Z"}, {"entity": "publication", "iuid": "d1a4105876624a43a0384572921bc580", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d1a4105876624a43a0384572921bc580.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d1a4105876624a43a0384572921bc580"}}, "title": "Proline 411 biases the conformation of the intrinsically disordered plant UVR8 photoreceptor C27 domain altering the functional properties of the peptide.", "authors": [{"family": "Wu", "given": "Min", "initials": "M"}, {"family": "Farkas", "given": "Daniel", "initials": "D"}, {"family": "Eriksson", "given": "Leif A", "initials": "LA", "orcid": "0000-0001-5654-3109", "researcher": {"href": "https://publications.scilifelab.se/researcher/53b168b3ab17495783f874c427edd0c3.json"}}, {"family": "Strid", "given": "\u00c5ke", "initials": "\u00c5", "orcid": "0000-0003-3315-8835", "researcher": {"href": "https://publications.scilifelab.se/researcher/da80ca55a0d54cd082fe18a56d025830.json"}}], "type": "journal article", "published": "2019-01-28", "journal": {"title": "Sci Rep", "issn": "2045-2322", "volume": "9", "issue": "1", "pages": "818", "issn-l": "2045-2322"}, "abstract": "UVR8 (UV RESISTANCE LOCUS 8) is a UV-B photoreceptor responsible for initiating UV-B signalling in plants. UVR8 is a homodimer in its signalling inactive form. Upon absorption of UV radiation, the protein monomerizes into its photoactivated state. In the monomeric form, UVR8 binds the E3 ubiquitin ligase COP1 (CONSTITUTIVELY PHOTOMORPHOGENIC 1), triggering subsequent UV-B-dependent photomorphogenic development in plants. Recent in vivo experiments have shown that the UVR8 C-terminal region (aa 397-423; UVR8C27) alone is sufficient to regulate the activity of COP1. In this work, CD spectroscopy and NMR experiments showed that the UVR8C27 domain was non-structured but gained secondary structure at higher temperatures leading to increased order. Bias-exchange metadynamics simulations were also performed to evaluate the free energy landscape of UVR8C27. An inverted free energy landscape was revealed, with a disordered structure in the global energy minimum. Flanking the global energy minimum, more structured states were found at higher energies. Furthermore, stabilization of the low energy disordered state was attributed to a proline residue, P411, as evident from P411A mutant data. P411 is also a key residue in UVR8 binding to COP1. UVR8C27 is therefore structurally competent to function as a molecular switch for interaction of UVR8 with different binding partners since at higher free energies different structural conformations are being induced in this peptide. P411 has a key role for this function.", "doi": "10.1038/s41598-018-37005-8", "pmid": "30692548", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41598-018-37005-8"}, {"db": "pmc", "key": "PMC6349876"}], "notes": [], "created": "2020-01-07T11:39:43.195Z", "modified": "2025-10-17T13:03:58.226Z"}, {"entity": "publication", "iuid": "7c27e67fbcd4408cb95487340d10253e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7c27e67fbcd4408cb95487340d10253e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7c27e67fbcd4408cb95487340d10253e"}}, "title": "Valorization of Humic Acids by Hydrothermal Conversion into Carbonaceous Materials: Physical and Functional Properties", "authors": [{"family": "Kozyatnyk", "given": "Ivan", "initials": "I", "orcid": "0000-0002-2185-7885", "researcher": {"href": "https://publications.scilifelab.se/researcher/6b0d46eb13624295bd9fc0b2fb139998.json"}}, {"family": "Latham", "given": "Kenneth G", "initials": "KG"}, {"family": "Jansson", "given": "Stina", "initials": "S"}], "type": "journal-article", "published": "2019-01-22", "journal": {"volume": "7", "issn": "2168-0485", "issue": "2", "pages": "2585-2592", "title": "ACS Sustainable Chem. Eng.", "issn-l": "2168-0485"}, "abstract": null, "doi": "10.1021/acssuschemeng.8b05614", "pmid": null, "labels": {"Integrated Microscopy Technologies Ume\u00e5": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-01-03T13:28:32.502Z", "modified": "2025-10-17T13:03:58.245Z"}, {"entity": "publication", "iuid": "4189f85c1070481cb5be59a32075aad5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4189f85c1070481cb5be59a32075aad5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4189f85c1070481cb5be59a32075aad5"}}, "title": "Soil organic carbon depletion and degradation in surface soil after long-term non-growing season warming in High Arctic Svalbard.", "authors": [{"family": "Semenchuk", "given": "Philipp R", "initials": "PR", "orcid": "0000-0002-1119-9612", "researcher": {"href": "https://publications.scilifelab.se/researcher/e947579561054fdf8519b6fbf4f84126.json"}}, {"family": "Krab", "given": "Eveline J", "initials": "EJ"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Phillips", "given": "Carly A", "initials": "CA"}, {"family": "Ancin-Murguzur", "given": "Francisco J", "initials": "FJ"}, {"family": "Cooper", "given": "Elisabeth J", "initials": "EJ"}], "type": "journal article", "published": "2019-01-01", "journal": {"volume": "646", "issn": "1879-1026", "issue": null, "pages": "158-167", "title": "Sci. Total Environ.", "issn-l": "0048-9697"}, "abstract": "Arctic tundra active-layer soils are at risk of soil organic carbon (SOC) depletion and degradation upon global climate warming because they are in a stage of relatively early decomposition. Non-growing season (NGS) warming is particularly pronounced, and observed increases of CO 2 emissions during experimentally warmed NGSs give concern for great SOC losses to the atmosphere. Here, we used snow fences in Arctic Spitsbergen dwarf shrub tundra to simulate 1.86 \u00b0C NGS warming for 9 consecutive years, while growing season temperatures remained unchanged. In the snow fence treatment, the 4-11 cm thick A-horizon had a 2% lower SOC concentration and a 0.48 kg C m-2 smaller pool size than the controls, indicating SOC pool depletion. The snow fence treatment's A-horizon's alkyl/O-alkyl ratio was also significantly increased, indicating an advance of SOC degradation. The underlying 5 cm of B/C-horizon did not show these effects. Our results support the hypothesis that SOC depletion and degradation are connected to the long-term transience of observed ecosystem respiration (ER) increases upon soil warming. We suggest that the bulk of warming induced ER increases may originate from surface and not deep active layer or permafrost horizons. The observed losses of SOC might be significant for the ecosystem in question, but are in magnitude comparatively small relative to anthropogenic greenhouse gas enrichment of the atmosphere. We conclude that a positive feedback of carbon losses from surface soils of Arctic dwarf shrub tundra to anthropogenic forcing will be minor, but not negligible.", "doi": "10.1016/j.scitotenv.2018.07.150", "pmid": "30056226", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0048-9697(18)32636-6"}], "notes": [], "created": "2019-01-07T09:34:08.043Z", "modified": "2025-10-17T13:03:58.272Z"}, {"entity": "publication", "iuid": "b021b4c53d9c4f87875a7ba88d633173", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b021b4c53d9c4f87875a7ba88d633173.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b021b4c53d9c4f87875a7ba88d633173"}}, "title": "Understanding the mechanism of low temperature deactivation of Cu/SAPO-34 exposed to various amounts of water vapor in the NH3-SCR reaction", "authors": [{"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Ahari", "given": "Homayoun", "initials": "H"}, {"family": "Shost", "given": "Mark", "initials": "M"}, {"family": "Zammit", "given": "Michael", "initials": "M"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2019-00-00", "journal": {"title": "Catal. Sci. Technol.", "issn": "2044-4753", "volume": "9", "issue": "14", "pages": "3623-3636", "issn-l": null}, "abstract": null, "doi": "10.1039/c9cy00240e", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2020-01-07T11:44:58.593Z", "modified": "2025-10-17T13:03:58.283Z"}, {"entity": "publication", "iuid": "304902cc277a451c9333bae06d21b79c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/304902cc277a451c9333bae06d21b79c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/304902cc277a451c9333bae06d21b79c"}}, "title": "Efficient and catalyst free synthesis of acrylic plastic precursors: methyl propionate and methyl methacrylate synthesis through reversible CO<sub>2<\/sub> capture", "authors": [{"family": "Khokarale", "given": "Santosh Govind", "initials": "SG", "orcid": "0000-0003-1901-6961", "researcher": {"href": "https://publications.scilifelab.se/researcher/6addeb6374b34e5b8a7ce5f6b17433e5.json"}}, {"family": "Mikkola", "given": "Jyri Pekka", "initials": "JP"}], "type": "journal-article", "published": "2019-00-00", "journal": {"title": "Green Chem.", "issn": "1463-9262", "volume": "21", "issue": "8", "pages": "2138-2147", "issn-l": null}, "abstract": null, "doi": "10.1039/c9gc00413k", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2019-11-22T14:29:55.384Z", "modified": "2025-10-17T13:03:58.296Z"}, {"entity": "publication", "iuid": "9f7b5c6e03b54fd091b6d99e69450d6f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9f7b5c6e03b54fd091b6d99e69450d6f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9f7b5c6e03b54fd091b6d99e69450d6f"}}, "title": "Carbon's Three-Center, Four-Electron Tetrel Bond, Treated Experimentally.", "authors": [{"family": "Karim", "given": "Alavi", "initials": "A"}, {"family": "Schulz", "given": "Nils", "initials": "N"}, {"family": "Andersson", "given": "Hanna", "initials": "H"}, {"family": "Nekoueishahraki", "given": "Bijan", "initials": "B"}, {"family": "Carlsson", "given": "Anna-Carin C", "initials": "AC"}, {"family": "Sarabi", "given": "Daniel", "initials": "D"}, {"family": "Valkonen", "given": "Arto", "initials": "A"}, {"family": "Rissanen", "given": "Kari", "initials": "K", "orcid": "0000-0002-7282-8419", "researcher": {"href": "https://publications.scilifelab.se/researcher/0fbf32c0cbe34b069a07be5e23a3e638.json"}}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Keller", "given": "Sandro", "initials": "S", "orcid": "0000-0001-5469-8772", "researcher": {"href": "https://publications.scilifelab.se/researcher/0b6be85e71104859b2f0eeb952ba3542.json"}}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2018-12-19", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "volume": "140", "issue": "50", "pages": "17571-17579", "issn-l": "0002-7863"}, "abstract": "Tetrel bonding is the noncovalent interaction of group IV elements with electron donors. It is a weak, directional interaction that resembles hydrogen and halogen bonding yet remains barely explored. Herein, we present an experimental investigation of the carbon-centered, three-center, four-electron tetrel bond, [N-C-N] +, formed by capturing a carbenium ion with a bidentate Lewis base. NMR-spectroscopic, titration-calorimetric, and reaction-kinetic evidence for the existence and structure of this species is reported. The studied interaction is by far the strongest tetrel bond reported so far and is discussed in comparison with the analogous halogen bond. The necessity of the involvement of a bidentate Lewis base in its formation is demonstrated by providing spectroscopic and crystallographic evidence that a monodentate Lewis base induces a reaction rather than stabilizing the tetrel bond complex. A vastly decreased Lewis basicity of the bidentate ligand or reduced Lewis acidity of the carbenium ion weakens-or even prohibits-the formation of the tetrel bond complex, whereas synthetic modifications facilitating attractive orbital overlaps promote it. As the geometry of the complex resembles the SN2 transition state, it provides a model system for the investigation of fundamental reaction mechanisms and chemical bonding theories.", "doi": "10.1021/jacs.8b09367", "pmid": "30484646", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-12-11T12:37:33.477Z", "modified": "2025-10-17T13:03:58.314Z"}, {"entity": "publication", "iuid": "a49676cf580a42b298789af5b8e07fb5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a49676cf580a42b298789af5b8e07fb5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a49676cf580a42b298789af5b8e07fb5"}}, "title": "Crystal Structures and Cytotoxicity of ent-Kaurane-Type Diterpenoids from Two Aspilia Species.", "authors": [{"family": "Yaouba", "given": "Souaibou", "initials": "S"}, {"family": "Valkonen", "given": "Arto", "initials": "A", "orcid": "0000-0003-2806-3807", "researcher": {"href": "https://publications.scilifelab.se/researcher/ab27a4a2b3da4f85a4068024ae0bd4ca.json"}}, {"family": "Coghi", "given": "Paolo", "initials": "P"}, {"family": "Gao", "given": "Jiaying", "initials": "J"}, {"family": "Guantai", "given": "Eric M", "initials": "EM"}, {"family": "Derese", "given": "Solomon", "initials": "S"}, {"family": "Wong", "given": "Vincent K W", "initials": "VKW"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Yenesew", "given": "Abiy", "initials": "A"}], "type": "journal article", "published": "2018-12-04", "journal": {"title": "Molecules", "issn": "1420-3049", "volume": "23", "issue": "12", "pages": "3199", "issn-l": "1420-3049"}, "abstract": "A phytochemical investigation of the roots of Aspilia plurisetaled to the isolation of ent-kaurane-type diterpenoids and additional phytochemicals (1\u207b23). The structures of the isolated compounds were elucidated based on Nuclear Magnetic Resonance (NMR) spectroscopic and mass spectrometric analyses. The absolute configurations of seven of the ent-kaurane-type diterpenoids (3\u207b6, 6b, 7 and 8) were determined by single crystal X-ray diffraction studies. Eleven of the compounds were also isolated from the roots and the aerial parts of Aspilia mossambicensis. The literature NMR assignments for compounds 1 and 5 were revised. In a cytotoxicity assay, 12\u03b1-methoxy-ent-kaur-9(11),16-dien-19-oic acid (1) (IC50 = 27.3 \u00b1 1.9 \u00b5M) and 9\u03b2-hydroxy-15\u03b1-angeloyloxy-ent-kaur-16-en-19-oic acid (3) (IC50 = 24.7 \u00b1 2.8 \u00b5M) were the most cytotoxic against the hepatocellular carcinoma (Hep-G2) cell line, while 15\u03b1-angeloyloxy-16\u03b2,17-epoxy-ent-kauran-19-oic acid (5) (IC50 = 30.7 \u00b1 1.7 \u00b5M) was the most cytotoxic against adenocarcinomic human alveolar basal epithelial (A549) cells.", "doi": "10.3390/molecules23123199", "pmid": "30518152", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "molecules23123199"}, {"db": "pmc", "key": "PMC6321058"}], "notes": [], "created": "2018-12-11T12:37:33.793Z", "modified": "2025-10-17T13:03:58.358Z"}, {"entity": "publication", "iuid": "c9b6610bc7434581a1b93a31a8c3dccd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c9b6610bc7434581a1b93a31a8c3dccd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c9b6610bc7434581a1b93a31a8c3dccd"}}, "title": "Ulvan lyase from Formosa agariphila and its applicability in depolymerisation of ulvan extracted from three different Ulva species", "authors": [{"family": "Konasani", "given": "Venkat Rao", "initials": "VR", "orcid": "0000-0002-7687-9563", "researcher": {"href": "https://publications.scilifelab.se/researcher/9a69b8251b5c4260877ad24872ad1b86.json"}}, {"family": "Jin", "given": "Chunsheng", "initials": "C", "orcid": "0000-0002-0229-102X", "researcher": {"href": "https://publications.scilifelab.se/researcher/458804f3f7274b8a9efe7a90469d0e56.json"}}, {"family": "Karlsson", "given": "Niclas G", "initials": "NG"}, {"family": "Albers", "given": "Eva", "initials": "E", "orcid": "0000-0002-1921-3415", "researcher": {"href": "https://publications.scilifelab.se/researcher/fc02c2b6700049e18c94250597f3081c.json"}}], "type": "journal-article", "published": "2018-12-00", "journal": {"volume": "36", "issn": "2211-9264", "issue": null, "pages": "106-114", "title": "Algal Research", "issn-l": "2211-9264"}, "abstract": null, "doi": "10.1016/j.algal.2018.10.016", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:31.852Z", "modified": "2025-10-17T13:03:58.377Z"}, {"entity": "publication", "iuid": "686338d2dafb4718b48b247c66a356de", "links": {"self": {"href": "https://publications.scilifelab.se/publication/686338d2dafb4718b48b247c66a356de.json"}, "display": {"href": "https://publications.scilifelab.se/publication/686338d2dafb4718b48b247c66a356de"}}, "title": "Oxidatively stressed mitochondria-mimicking membranes: A molecular insight into their organization during apoptosis.", "authors": [{"family": "Dingeldein", "given": "A P G", "initials": "APG"}, {"family": "Sparrman", "given": "T", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Gr\u00f6bner", "given": "G", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2018-12-00", "journal": {"volume": "1860", "issn": "1879-2642", "issue": "12", "pages": "2644-2654", "title": "Biochimica et Biophysica Acta (BBA) - Biomembranes", "issn-l": "0005-2736"}, "abstract": "Mitochondria are crucially involved in the removal of eukaryotic cells by the intrinsic pathway of programmed cell death (apoptosis). The mitochondrion's outer membrane (MOM) is the platform where this pathway takes place. Upon oxidative stress triggering apoptotic action, the MOM undergoes permeabilization and release of cytochrome c, ultimately causing cell death. This membrane perforation is regulated not only by opposing members of the Bcl-2 protein family meeting at the MOM but also actively the membrane itself. Upon oxidative damage, the membrane undergoes severe reorganization causing an increase in cell death-causing apoptotic Bcl-2 proteins. To understand the active role of MOM, we provided a detailed molecular view of its structural and dynamic reorganization upon oxidative stress by solid-state 13C MAS NMR (magic angle spinning nuclear magnetic resonance) accompanied by calorimetric studies. By focusing on MOM-like vesicles doped with oxidized lipid species, direct polarization 13C MAS NMR provided a quantitative overview and identification of all lipid moieties across the membrane. 1H-13C cross polarization and insensitive nuclei enhanced by polarization transfer MAS NMR generated a dynamic - mobile versus restricted - membrane profile. Oxidized phospholipids significantly perturb the structural membrane organization and increase membrane dynamics. These perturbations are not uniformly distributed as the hydrophobic core is reflecting the melting of lipid chains and increase in molecular disorder directly, whereas the interface and headgroup region undergo complex dynamical changes, reflecting increased intra-molecular flexibility of these moieties. These changes are potentially crucial in augmenting pro-apoptotic action of proteins like Bax.", "doi": "10.1016/j.bbamem.2018.10.007", "pmid": "30296415", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0005-2736(18)30300-6"}], "notes": [], "created": "2018-10-30T08:08:02.332Z", "modified": "2025-10-17T13:03:58.392Z"}, {"entity": "publication", "iuid": "3b0e5545334447cb9c85f6d6924c0dfc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3b0e5545334447cb9c85f6d6924c0dfc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3b0e5545334447cb9c85f6d6924c0dfc"}}, "title": "Intramolecular 13C analysis of tree rings provides multiple plant ecophysiology signals covering decades", "authors": [{"family": "Wieloch", "given": "Thomas", "initials": "T"}, {"family": "Ehlers", "given": "Ina", "initials": "I"}, {"family": "Yu", "given": "Jun", "initials": "J"}, {"family": "Frank", "given": "David", "initials": "D"}, {"family": "Grabner", "given": "Michael", "initials": "M"}, {"family": "Gessler", "given": "Arthur", "initials": "A"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}], "type": "journal-article", "published": "2018-12-00", "journal": {"volume": "8", "issn": "2045-2322", "issue": "1", "pages": null, "title": "Sci Rep", "issn-l": "2045-2322"}, "abstract": null, "doi": "10.1038/s41598-018-23422-2", "pmid": "29567963", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T14:46:24.643Z", "modified": "2025-10-17T13:03:58.404Z"}, {"entity": "publication", "iuid": "9063b830fd6b41949a8d2bc0af9418d8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9063b830fd6b41949a8d2bc0af9418d8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9063b830fd6b41949a8d2bc0af9418d8"}}, "title": "A randomized controlled cross-over trial investigating the effect of anti-inflammatory diet on disease activity and quality of life in rheumatoid arthritis: the Anti-inflammatory Diet In Rheumatoid Arthritis (ADIRA) study protocol", "authors": [{"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}, {"family": "B\u00e4rebring", "given": "Linnea", "initials": "L"}, {"family": "Gjertsson", "given": "Inger", "initials": "I"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}], "type": "journal-article", "published": "2018-12-00", "journal": {"title": "Nutr J", "issn": "1475-2891", "volume": "17", "issue": "1", "issn-l": "1475-2891"}, "abstract": null, "doi": "10.1186/s12937-018-0354-x", "pmid": "29678183", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:32:51.744Z", "modified": "2025-10-17T13:03:58.418Z"}, {"entity": "publication", "iuid": "edd1a78ec7af4c3ba7088af9c6dc62a6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/edd1a78ec7af4c3ba7088af9c6dc62a6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/edd1a78ec7af4c3ba7088af9c6dc62a6"}}, "title": "A novel ulvan lyase family with broad-spectrum activity from the ulvan utilisation loci of Formosa agariphila KMM 3901", "authors": [{"family": "Konasani", "given": "Venkat Rao", "initials": "VR"}, {"family": "Jin", "given": "Chunsheng", "initials": "C"}, {"family": "Karlsson", "given": "Niclas G", "initials": "NG"}, {"family": "Albers", "given": "Eva", "initials": "E", "orcid": "0000-0002-1921-3415", "researcher": {"href": "https://publications.scilifelab.se/researcher/fc02c2b6700049e18c94250597f3081c.json"}}], "type": "journal-article", "published": "2018-12-00", "journal": {"volume": "8", "issn": "2045-2322", "issue": "1", "pages": null, "title": "Sci Rep", "issn-l": "2045-2322"}, "abstract": "Ulvan, which is one of the major structural polysaccharides of the cell walls of green macroalgae, is degraded by ulvan lyases via the \u03b2-elimination mechanism with the release of oligosaccharides that have unsaturated 4-deoxy-L-threo-hex-4-enopyranosiduronic acid (\u2206) at the non-reducing end. These ulvan lyases belong to the PL24 or PL25 or PL28 family in the CAZy database. In this study, we identify and biochemically characterise a periplasmic novel broad-spectrum ulvan lyase from Formosa agariphila KMM 3901. The lyase was overexpressed in Escherichia coli, and the purified recombinant enzyme depolymerised ulvan in an endolytic manner with a K m of 0.77 mg/ml, and displayed optimum activity at 40 \u00b0C and pH 8. This lyase also degraded heparan sulphate and chondroitin sulphate. Detailed analyses of the end-products of the enzymatic degradation of ulvan using 1H- and 13C-NMR and LC-MS revealed an unsaturated disaccharide (\u2206Rha3S) and a tetrasaccharide (\u2206Rha3S-Xyl-Rha) as the principal end-products. In contrast to the previously described ulvan lyases, this novel lyase is mostly composed of \u03b1-helices that form an (\u03b1/\u03b1)6 incomplete toroid domain and displays a remarkably broad-spectrum activity. This novel lyase is the first member of a new family of ulvan lyases.", "doi": "10.1038/s41598-018-32922-0", "pmid": "30279430", "labels": {"Glycoproteomics and MS Proteomics": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:32.316Z", "modified": "2025-10-17T13:03:58.433Z"}, {"entity": "publication", "iuid": "b365c625896c416cb51dd5c3cd8d52d8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b365c625896c416cb51dd5c3cd8d52d8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b365c625896c416cb51dd5c3cd8d52d8"}}, "title": "Metabolic control of PPAR activity by aldehyde dehydrogenase regulates invasive cell behavior and predicts survival in hepatocellular and renal clear cell carcinoma.", "authors": [{"family": "Andrejeva", "given": "Diana", "initials": "D"}, {"family": "Kugler", "given": "Jan-Michael", "initials": "JM"}, {"family": "Nguyen", "given": "Hung Thanh", "initials": "HT"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Holm", "given": "Mette Lind", "initials": "ML"}, {"family": "Toft", "given": "Birgitte Groenkaer", "initials": "BG"}, {"family": "Loya", "given": "Anand C", "initials": "AC"}, {"family": "Cohen", "given": "Stephen M", "initials": "SM", "orcid": "0000-0003-2858-9163", "researcher": {"href": "https://publications.scilifelab.se/researcher/6d04ca4ed117442d9b691937a739ff5b.json"}}], "type": "journal article", "published": "2018-11-28", "journal": {"title": "BMC Cancer", "issn": "1471-2407", "volume": "18", "issue": "1", "pages": "1180", "issn-l": "1471-2407"}, "abstract": "Changes in cellular metabolism are now recognized as potential drivers of cancer development, rather than as secondary consequences of disease. Here, we explore the mechanism by which metabolic changes dependent on aldehyde dehydrogenase impact cancer development.\n\nALDH7A1 was identified as a potential cancer gene using a Drosophila in vivo metastasis model. The role of the human ortholog was examined using RNA interference in cell-based assays of cell migration and invasion. 1H-NMR metabolite profiling was used to identify metabolic changes in ALDH7A1-depleted cells. Publically available cancer gene expression data was interrogated to identify a gene-expression signature associated with depletion of ALDH7A1. Computational pathway and gene set enrichment analysis was used to identify signaling pathways and cellular processes that were correlated with reduced ALDH7A1 expression in cancer. A variety of statistical tests used to evaluate these analyses are described in detail in the methods section. Immunohistochemistry was used to assess ALDH7A1 expression in tissue samples from cancer patients.\n\nDepletion of ALDH7A1 increased cellular migration and invasiveness in vitro. Depletion of ALDH7A1 led to reduced levels of metabolites identified as ligands for Peroxisome proliferator-activated receptor (PPAR\u03b1). Analysis of publically available cancer gene expression data revealed that ALDH7A1 mRNA levels were reduced in many human cancers, and that this correlated with poor survival in kidney and liver cancer patients. Using pathway and gene set enrichment analysis, we establish a correlation between low ALDH7A1 levels, reduced PPAR signaling and reduced patient survival. Metabolic profiling showed that endogenous PPAR\u03b1 ligands were reduced in ALDH7A1-depleted cells. ALDH7A1-depletion led to reduced PPAR transcriptional activity. Treatment with a PPAR\u03b1 agonist restored normal cellular behavior. Low ALDH7A1 protein levels correlated with poor clinical outcome in hepatocellular and renal clear cell carcinoma patients.\n\nWe provide evidence that low ALDH7A1 expression is a useful prognostic marker of poor clinical outcome for hepatocellular and renal clear cell carcinomas and hypothesize that patients with low ALDH7A1 might benefit from therapeutic approaches addressing PPAR\u03b1 activity.", "doi": "10.1186/s12885-018-5061-7", "pmid": "30486822", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1186/s12885-018-5061-7"}, {"db": "pmc", "key": "PMC6264057"}], "notes": [], "created": "2019-01-10T10:12:48.259Z", "modified": "2025-10-17T13:03:58.443Z"}, {"entity": "publication", "iuid": "45efc34d59804fa3a1563542def367a8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/45efc34d59804fa3a1563542def367a8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/45efc34d59804fa3a1563542def367a8"}}, "title": "Vandermonde Factorization of Hankel Matrix for Complex Exponential Signal Recovery\u2014Application in Fast NMR Spectroscopy", "authors": [{"family": "Ying", "given": "Jiaxi", "initials": "J", "orcid": "0000-0003-2102-6683", "researcher": {"href": "https://publications.scilifelab.se/researcher/3bd256a7f8aa4ad7b78bcf4f04deae27.json"}}, {"family": "Cai", "given": "Jian Feng", "initials": "JF"}, {"family": "Guo", "given": "Di", "initials": "D", "orcid": "0000-0002-9910-5720", "researcher": {"href": "https://publications.scilifelab.se/researcher/0450ec43a296466d8a31387fa3bd9ea6.json"}}, {"family": "Tang", "given": "Gongguo", "initials": "G", "orcid": "0000-0002-7879-1338", "researcher": {"href": "https://publications.scilifelab.se/researcher/bc64e46e3a84471494ba9898dcde018f.json"}}, {"family": "Chen", "given": "Zhong", "initials": "Z", "orcid": "0000-0002-1473-2224", "researcher": {"href": "https://publications.scilifelab.se/researcher/c95d3606af9b4826a6a298c5ddcdc01e.json"}}, {"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-8675-5820", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd0bbb61a58d4218ac29f5ec08ed3520.json"}}], "type": "journal-article", "published": "2018-11-01", "journal": {"volume": "66", "issn": "1053-587X", "issue": "21", "pages": "5520-5533", "title": "IEEE Trans. Signal Process.", "issn-l": null}, "abstract": null, "doi": "10.1109/tsp.2018.2869122", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:33.463Z", "modified": "2025-10-17T13:03:58.453Z"}, {"entity": "publication", "iuid": "5e82d66a2e92458d92236d4f09c34241", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5e82d66a2e92458d92236d4f09c34241.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5e82d66a2e92458d92236d4f09c34241"}}, "title": "XLSY: Extra-Large NMR Spectroscopy", "authors": [{"family": "Pustovalova", "given": "Yulia", "initials": "Y", "orcid": "0000-0003-3024-1764", "researcher": {"href": "https://publications.scilifelab.se/researcher/1b197bf375344485b02973e24d3e0826.json"}}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY", "orcid": "0000-0002-7892-6896", "researcher": {"href": "https://publications.scilifelab.se/researcher/77382c412de04fa08ff7c3bc7087b77e.json"}}], "type": "journal-article", "published": "2018-10-22", "journal": {"volume": "57", "issn": "1433-7851", "issue": "43", "pages": "14043-14045", "title": "Angew. Chem. Int. Ed.", "issn-l": "1433-7851"}, "abstract": "NMR studies of intrinsically disordered proteins and other complex biomolecular systems require spectra with the highest resolution and dimensionality. An efficient approach, extra-large NMR spectroscopy, is presented for experimental data collection, reconstruction, and handling of very large NMR spectra by a combination of the radial and non-uniform sampling, a new processing algorithm, and rigorous statistical validation. We demonstrate the first high-quality reconstruction of a full seven-dimensional HNCOCACONH and two five-dimensional HACACONH and HN(CA)CONH experiments for a representative intrinsically disordered protein \u03b1-synuclein. XLSY will significantly enhance the NMR toolbox in challenging biomolecular studies.", "doi": "10.1002/anie.201806144", "pmid": "30175546", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [{"db": "pmc", "key": "PMC6585689"}], "notes": [], "created": "2018-10-31T09:39:09.370Z", "modified": "2025-10-17T13:03:58.465Z"}, {"entity": "publication", "iuid": "7124e92b71b74c53a6b0673e31f27a91", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7124e92b71b74c53a6b0673e31f27a91.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7124e92b71b74c53a6b0673e31f27a91"}}, "title": "Halogen Bond Asymmetry in Solution.", "authors": [{"family": "Lindblad", "given": "Sofia", "initials": "S"}, {"family": "Mehmeti", "given": "Krenare", "initials": "K"}, {"family": "Veiga", "given": "Alberte X", "initials": "AX"}, {"family": "Nekoueishahraki", "given": "Bijan", "initials": "B"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2018-10-17", "journal": {"volume": "140", "issn": "1520-5126", "issue": "41", "pages": "13503-13513", "title": "J. Am. Chem. Soc.", "issn-l": "0002-7863"}, "abstract": "Halogen bonding is the noncovalent interaction of halogen atoms in which they act as electron acceptors. Whereas three-center hydrogen bond complexes, [D\u00b7\u00b7\u00b7H\u00b7\u00b7\u00b7D] + where D is an electron donor, exist in solution as rapidly equilibrating asymmetric species, the analogous halogen bonds, [D\u00b7\u00b7\u00b7X\u00b7\u00b7\u00b7D]+, have been observed so far only to adopt static and symmetric geometries. Herein, we investigate whether halogen bond asymmetry, i.e., a [D-X\u00b7\u00b7\u00b7D]+ bond geometry, in which one of the D-X bonds is shorter and stronger, could be induced by modulation of electronic or steric factors. We have also attempted to convert a static three-center halogen bond complex into a mixture of rapidly exchanging asymmetric isomers, [D\u00b7\u00b7\u00b7X-D]+ \u21c4 [D-X\u00b7\u00b7\u00b7D]+, corresponding to the preferred form of the analogous hydrogen bonded complexes. Using 15N NMR, IPE NMR, and DFT, we prove that a static, asymmetric geometry, [D-X\u00b7\u00b7\u00b7D]+, is obtained upon desymmetrization of the electron density of a complex. We demonstrate computationally that conversion into a dynamic mixture of asymmetric geometries, [D\u00b7\u00b7\u00b7X-D]+ \u21c4 [D-X\u00b7\u00b7\u00b7D]+, is achievable upon increasing the donor-donor distance. However, due to the high energetic gain upon formation of the three-center-four-electron halogen bond, the assessed complex strongly prefers to form a dimer with two static and symmetric three-center halogen bonds over a dynamic and asymmetric halogen bonded form. Our observations indicate a vastly different preference in the secondary bonding of H+ and X+. Understanding the consequences of electronic and steric influences on the strength and geometry of the three-center halogen bond provides useful knowledge on chemical bonding and for the development of improved halonium transfer agents.", "doi": "10.1021/jacs.8b09467", "pmid": "30234293", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6209183"}], "notes": [], "created": "2018-10-31T13:03:34.950Z", "modified": "2025-10-17T13:03:58.487Z"}, {"entity": "publication", "iuid": "01ccb75a84cc4dce8a70358e25dba65f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/01ccb75a84cc4dce8a70358e25dba65f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/01ccb75a84cc4dce8a70358e25dba65f"}}, "title": "Backbone 1H, 13C, and 15N resonance assignments of the ligand binding domain of the human wildtype glucocorticoid receptor and the F602S mutant variant", "authors": [{"family": "K\u00f6hler", "given": "Christian", "initials": "C"}, {"family": "Carlstr\u00f6m", "given": "G\u00f6ran", "initials": "G"}, {"family": "T\u00e5ngefjord", "given": "Stefan", "initials": "S"}, {"family": "Papavoine", "given": "Tineke", "initials": "T"}, {"family": "Lepist\u00f6", "given": "Matti", "initials": "M"}, {"family": "Edman", "given": "Karl", "initials": "K"}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}], "type": "journal-article", "published": "2018-10-00", "journal": {"volume": "12", "issn": "1874-2718", "issue": "2", "pages": "263-268", "title": "Biomol NMR Assign", "issn-l": "1874-270X"}, "abstract": null, "doi": "10.1007/s12104-018-9820-9", "pmid": "29667121", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:04:10.055Z", "modified": "2025-10-17T13:03:58.496Z"}, {"entity": "publication", "iuid": "8d963319d34d4de9b6f1122d99d876b8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8d963319d34d4de9b6f1122d99d876b8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8d963319d34d4de9b6f1122d99d876b8"}}, "title": "Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?", "authors": [{"family": "Poongavanam", "given": "Vasanthanathan", "initials": "V", "orcid": "0000-0002-8880-9247", "researcher": {"href": "https://publications.scilifelab.se/researcher/d037f230665c490dada0a50ecc8c106f.json"}}, {"family": "Danelius", "given": "Emma", "initials": "E"}, {"family": "Peintner", "given": "Stefan", "initials": "S"}, {"family": "Alcaraz", "given": "Lilian", "initials": "L"}, {"family": "Caron", "given": "Giulia", "initials": "G", "orcid": "0000-0002-2417-5900", "researcher": {"href": "https://publications.scilifelab.se/researcher/c17599cc11164cbab6a07ed65817a9df.json"}}, {"family": "Cummings", "given": "Maxwell D", "initials": "MD"}, {"family": "Wlodek", "given": "Stanislaw", "initials": "S"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Hawkins", "given": "Paul C D", "initials": "PCD", "orcid": "0000-0001-9715-5049", "researcher": {"href": "https://publications.scilifelab.se/researcher/4ecced9fe9614233a48b125c682e6fdb.json"}}, {"family": "Ermondi", "given": "Giuseppe", "initials": "G", "orcid": "0000-0003-3710-3102", "researcher": {"href": "https://publications.scilifelab.se/researcher/bb03a62aa84c40489edb747571591110.json"}}, {"family": "Kihlberg", "given": "Jan", "initials": "J", "orcid": "0000-0002-4205-6040", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9805d4f39cc48f79a6e6ba076917021.json"}}], "type": "journal article", "published": "2018-09-30", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "3", "issue": "9", "pages": "11742-11757", "issn-l": "2470-1343"}, "abstract": "Conformational flexibility is a major determinant of the properties of macrocycles and other drugs in beyond rule of 5 (bRo5) space. Prediction of conformations is essential for design of drugs in this space, and we have evaluated three tools for conformational sampling of a set of 10 bRo5 drugs and clinical candidates in polar and apolar environments. The distance-geometry based OMEGA was found to yield ensembles spanning larger structure and property spaces than the ensembles obtained by MOE-LowModeMD (MOE) and MacroModel (MC). Both MC and OMEGA but not MOE generated different ensembles for polar and apolar environments. All three conformational search methods generated conformers similar to the crystal structure conformers for 9 of the 10 compounds, with OMEGA performing somewhat better than MOE and MC. MOE and OMEGA found all six conformers of roxithromycin that were identified by NMR in aqueous solutions, whereas only OMEGA sampled the three conformers observed in chloroform. We suggest that characterization of conformers using molecular descriptors, e.g., the radius of gyration and polar surface area, is preferred to energy- or root-mean-square deviation-based methods for selection of biologically relevant conformers in drug discovery in bRo5 space.", "doi": "10.1021/acsomega.8b01379", "pmid": "30320271", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC6173504"}], "notes": [], "created": "2023-05-31T16:33:37.602Z", "modified": "2025-10-17T13:03:58.506Z"}, {"entity": "publication", "iuid": "1581d756b302407c91822ab83dbd8b05", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1581d756b302407c91822ab83dbd8b05.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1581d756b302407c91822ab83dbd8b05"}}, "title": "NMR Determination of the Binding Constant of Ionic Species: A Caveat.", "authors": [{"family": "Schulz", "given": "Nils", "initials": "N"}, {"family": "Schindler", "given": "Severin", "initials": "S"}, {"family": "Huber", "given": "Stefan M", "initials": "SM", "orcid": "0000-0002-4125-159X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63.json"}}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2018-09-21", "journal": {"title": "J. Org. Chem.", "issn": "1520-6904", "volume": "83", "issue": "18", "pages": "10881-10886", "issn-l": "0022-3263"}, "abstract": "Determination of the dissociation constant of ionic complexes with the standard NMR titration and NMR dilution techniques may yield a severely compromised result, due to the typically unconsidered chemical shift alteration induced by the gradual change of the ionic strength during the experiment. We show that the reliability of an NMR titration experiment is markedly improved upon keeping the overall ionic strength constant.", "doi": "10.1021/acs.joc.8b01567", "pmid": "30110550", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:33:22.436Z", "modified": "2025-10-17T13:03:58.515Z"}, {"entity": "publication", "iuid": "bf0a3de900654f12bfb7d952ac66a58c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bf0a3de900654f12bfb7d952ac66a58c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bf0a3de900654f12bfb7d952ac66a58c"}}, "title": "Formation of a Secretion-Competent Protein Complex by a Dynamic Wrap-around Binding Mechanism", "authors": [{"family": "Gupta", "given": "Arun A", "initials": "AA"}, {"family": "Reinartz", "given": "Ines", "initials": "I"}, {"family": "Karunanithy", "given": "Gogulan", "initials": "G"}, {"family": "Spilotros", "given": "Alessandro", "initials": "A"}, {"family": "Jonna", "given": "Venkateswara Rao", "initials": "VR"}, {"family": "Hofer", "given": "Anders", "initials": "A"}, {"family": "Svergun", "given": "Dmitri I", "initials": "DI"}, {"family": "Baldwin", "given": "Andrew J", "initials": "AJ"}, {"family": "Schug", "given": "Alexander", "initials": "A"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal-article", "published": "2018-09-00", "journal": {"volume": "430", "issn": "0022-2836", "issue": "18", "pages": "3157-3169", "title": "Journal of Molecular Biology", "issn-l": "0022-2836"}, "abstract": null, "doi": "10.1016/j.jmb.2018.07.014", "pmid": "30021116", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T14:46:25.669Z", "modified": "2025-10-17T13:03:58.535Z"}, {"entity": "publication", "iuid": "c47b89bded5741c2927405cf809a9153", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c47b89bded5741c2927405cf809a9153.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c47b89bded5741c2927405cf809a9153"}}, "title": "Nutritional Metabolomics: Postprandial Response of Meals Relating to Vegan, Lacto-Ovo Vegetarian, and Omnivore Diets.", "authors": [{"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M", "orcid": "0000-0002-1017-3904", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9aa72cd58034390b5d60d3e4b8a180a.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM", "orcid": "0000-0002-2627-0434", "researcher": {"href": "https://publications.scilifelab.se/researcher/d98498df02eb40fb8de3016da37d6f8a.json"}}, {"family": "Pedersen", "given": "Anders", "initials": "A", "orcid": "0000-0001-8704-5129", "researcher": {"href": "https://publications.scilifelab.se/researcher/c01eb312c2a0478da73e5f12d84658da.json"}}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Winkvist", "given": "Anna", "initials": "A", "orcid": "0000-0001-9122-7240", "researcher": {"href": "https://publications.scilifelab.se/researcher/e34ca937891145e190390ae9418d2243.json"}}], "type": "comparative study", "published": "2018-08-10", "journal": {"title": "Nutrients", "issn": "2072-6643", "volume": "10", "issue": "8", "pages": "1063", "issn-l": "2072-6643"}, "abstract": "Metabolomics provide an unbiased tool for exploring the modulation of the human metabolome in response to food intake. This study applied metabolomics to capture the postprandial metabolic response to breakfast meals corresponding to vegan (VE), lacto ovo-vegetarian (LOV), and omnivore (OM) diets. In a cross over design 32 healthy volunteers (16 men and 16 females) consumed breakfast meals in a randomized order during three consecutive days. Fasting and 3 h postprandial serum samples were collected and then subjected to metabolite profiling using \u00b9H-nuclear magnetic resonance (NMR) spectroscopy. Changes in concentration of identified and discriminating metabolites, between fasting and postprandial state, were compared across meals. Betaine, choline, and creatine displayed higher concentration in the OM breakfast, while 3-hydroxyisobutyrate, carnitine, proline, and tyrosine showed an increase for the LOV and unidentified free fatty acids displayed a higher concentration after the VE breakfast. Using \u00b9H NMR metabolomics it was possible to detect and distinguish the metabolic response of three different breakfast meals corresponding to vegan, lacto-ovo vegetarian, and omnivore diets in serum.", "doi": "10.3390/nu10081063", "pmid": "30103400", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6115722"}, {"db": "pii", "key": "nu10081063"}], "notes": [], "created": "2023-05-31T16:51:56.719Z", "modified": "2025-10-17T13:03:58.549Z"}, {"entity": "publication", "iuid": "d059fc6d026d46aab9cf3540c800be00", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d059fc6d026d46aab9cf3540c800be00.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d059fc6d026d46aab9cf3540c800be00"}}, "title": "Thermodynamics of Hg(II) Bonding to Thiol Groups in Suwannee River Natural Organic Matter Resolved by Competitive Ligand Exchange, Hg LIII-Edge EXAFS and 1H NMR Spectroscopy", "authors": [{"family": "Song", "given": "Yu", "initials": "Y"}, {"family": "Jiang", "given": "Tao", "initials": "T"}, {"family": "Liem-Nguyen", "given": "Van", "initials": "V"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Bj\u00f6rn", "given": "Erik", "initials": "E"}, {"family": "Skyllberg", "given": "Ulf", "initials": "U"}], "type": "journal-article", "published": "2018-08-07", "journal": {"volume": "52", "issn": "1520-5851", "issue": "15", "pages": "8292-8301", "title": "Environ. Sci. Technol.", "issn-l": "0013-936X"}, "abstract": null, "doi": "10.1021/acs.est.8b00919", "pmid": "29983050", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-22T10:53:13.529Z", "modified": "2025-10-17T13:03:58.585Z"}, {"entity": "publication", "iuid": "1b2571e6780143dc9fe6ad2d787dd3a8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1b2571e6780143dc9fe6ad2d787dd3a8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1b2571e6780143dc9fe6ad2d787dd3a8"}}, "title": "Impact in Plasma Metabolome as Effect of Lifestyle Intervention for Weight-Loss Reveals Metabolic Benefits in Metabolically Healthy Obese Women.", "authors": [{"family": "Almanza-Aguilera", "given": "Enrique", "initials": "E", "orcid": "0000-0002-4805-0774", "researcher": {"href": "https://publications.scilifelab.se/researcher/7d10a50c59bc41099bb1b8efd4050087.json"}}, {"family": "Brunius", "given": "Carl", "initials": "C"}, {"family": "Bernal-Lopez", "given": "M Rosa", "initials": "MR"}, {"family": "Garcia-Aloy", "given": "Mar", "initials": "M", "orcid": "0000-0002-1330-6610", "researcher": {"href": "https://publications.scilifelab.se/researcher/58ca12c32dc34d40a3e1d2c78ae135f3.json"}}, {"family": "Madrid-Gambin", "given": "Francisco", "initials": "F"}, {"family": "Tinahones", "given": "Francisco J", "initials": "FJ"}, {"family": "G\u00f3mez-Huelgas", "given": "Ricardo", "initials": "R"}, {"family": "Landberg", "given": "Rikard", "initials": "R"}, {"family": "Andres-Lacueva", "given": "Cristina", "initials": "C", "orcid": "0000-0002-8494-4978", "researcher": {"href": "https://publications.scilifelab.se/researcher/5374c25bdb4845ddaf5afc498ff68222.json"}}], "type": "journal article", "published": "2018-08-03", "journal": {"title": "J. Proteome Res.", "issn": "1535-3907", "volume": "17", "issue": "8", "pages": "2600-2610", "issn-l": "1535-3893"}, "abstract": "Little is known regarding metabolic benefits of weight loss (WL) on the metabolically healthy obese (MHO) patients. We aimed to examine the impact of a lifestyle weight loss (LWL) treatment on the plasma metabolomic profile in MHO individuals. Plasma samples from 57 MHO women allocated to an intensive LWL treatment group (TG, hypocaloric Mediterranean diet and regular physical activity, n = 30) or to a control group (CG, general recommendations of a healthy diet and physical activity, n = 27) were analyzed using an untargeted 1H NMR metabolomics approach at baseline, after 3 months (intervention), and 12 months (follow-up). The impact of the LWL intervention on plasma metabolome was statistically significant at 3 months but not at follow-up and included higher levels of formate and phosphocreatine and lower levels of LDL/VLDL (signals) and trimethylamine in the TG. These metabolites were also correlated with WL. Higher myo-inositol, methylguanidine, and 3-hydroxybutyrate, and lower proline, were also found in the TG; higher levels of hippurate and asparagine, and lower levels of 2-hydroxybutyrate and creatine, were associated with WL. The current findings suggest that an intensive LWL treatment, and the consequent WL, leads to an improved plasma metabolic profile in MHO women through its impact on energy, amino acid, lipoprotein, and microbial metabolism.", "doi": "10.1021/acs.jproteome.8b00042", "pmid": "29877711", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:37:01.587Z", "modified": "2025-10-17T13:03:58.596Z"}, {"entity": "publication", "iuid": "c66a40b874ee4c749de2566fc3fa2f58", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c66a40b874ee4c749de2566fc3fa2f58.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c66a40b874ee4c749de2566fc3fa2f58"}}, "title": "Effect of the paste-anode interface under impressed current cathodic protection in concrete structures", "authors": [{"family": "Zhang", "given": "Emma Q", "initials": "EQ", "orcid": "0000-0002-7504-6148", "researcher": {"href": "https://publications.scilifelab.se/researcher/045003feccf840d7b061cb717b6f60e2.json"}}, {"family": "Tang", "given": "Luping", "initials": "L"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Jansson", "given": "Hel\u00e9n", "initials": "H"}], "type": "journal-article", "published": "2018-08-00", "journal": {"title": "Materials and Corrosion", "issn": "0947-5117", "volume": "69", "issue": "8", "pages": "1104-1116", "issn-l": null}, "abstract": null, "doi": "10.1002/maco.201709908", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:50:50.019Z", "modified": "2025-10-17T13:03:58.607Z"}, {"entity": "publication", "iuid": "397ba1ff858d40eea8ca43ffdd6c1e3a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/397ba1ff858d40eea8ca43ffdd6c1e3a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/397ba1ff858d40eea8ca43ffdd6c1e3a"}}, "title": "Untargeted 1H NMR-Based Metabolomics Analysis of Urine and Serum Profiles after Consumption of Lentils, Chickpeas, and Beans: An Extended Meal Study To Discover Dietary Biomarkers of Pulses.", "authors": [{"family": "Madrid-Gambin", "given": "Francisco", "initials": "F", "orcid": "0000-0001-9333-0014", "researcher": {"href": "https://publications.scilifelab.se/researcher/256cc3fae55349d6a706bd4149ca94bf.json"}}, {"family": "Brunius", "given": "Carl", "initials": "C"}, {"family": "Garcia-Aloy", "given": "Mar", "initials": "M", "orcid": "0000-0002-1330-6610", "researcher": {"href": "https://publications.scilifelab.se/researcher/58ca12c32dc34d40a3e1d2c78ae135f3.json"}}, {"family": "Estruel-Amades", "given": "Sheila", "initials": "S"}, {"family": "Landberg", "given": "Rikard", "initials": "R"}, {"family": "Andres-Lacueva", "given": "Cristina", "initials": "C", "orcid": "0000-0002-8494-4978", "researcher": {"href": "https://publications.scilifelab.se/researcher/5374c25bdb4845ddaf5afc498ff68222.json"}}], "type": "journal article", "published": "2018-07-11", "journal": {"title": "J. Agric. Food Chem.", "issn": "1520-5118", "volume": "66", "issue": "27", "pages": "6997-7005", "issn-l": "0021-8561"}, "abstract": "High legume intake has been shown to have beneficial effects on the health of humans. The use of nutritional biomarkers, as a complement to self-reported questionnaires, could assist in evaluating dietary intake and downstream effects on human health. The aim of this study was to investigate potential biomarkers of the consumption of pulses (i.e., white beans, chickpeas, and lentils) by using untargeted NMR-based metabolomics. Meals rich in pulses were consumed by a total of 11 participants in a randomized crossover study and multilevel partial least-squares regression was employed for paired comparisons. Metabolomics analysis indicated that trigonelline, 3-methylhistidine, dimethylglycine, trimethylamine, and lysine were potential, though not highly specific, biomarkers of pulse intake. Furthermore, monitoring of these metabolites for a period of 48 h after intake revealed a range of different excretion patterns among pulses. Following the consumption of pulses, a metabolomic profiling revealed that the concentration ratios of trigonelline, choline, lysine, and histidine were similar to those found in urine. In conclusion, this study identified potential urinary biomarkers of exposure to dietary pulses and provided valuable information about the time-response effect of these putative biomarkers.", "doi": "10.1021/acs.jafc.8b00047", "pmid": "29920085", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:34:23.987Z", "modified": "2025-10-17T13:03:58.626Z"}, {"entity": "publication", "iuid": "b68a71379bb64bb39a5075f8f7b89ad2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b68a71379bb64bb39a5075f8f7b89ad2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b68a71379bb64bb39a5075f8f7b89ad2"}}, "title": "Porosity measurements in suspension plasma sprayed YSZ coatings using NMR cryoporometry and X-ray microscopy", "authors": [{"family": "Klement", "given": "Uta", "initials": "U", "orcid": "0000-0002-8945-3799", "researcher": {"href": "https://publications.scilifelab.se/researcher/e37ab9d01d334c049d2ed7d3042734e1.json"}}, {"family": "Ekberg", "given": "Johanna", "initials": "J"}, {"family": "Creci", "given": "Simone", "initials": "S"}, {"family": "Kelly", "given": "Stephen T", "initials": "ST"}], "type": "journal-article", "published": "2018-07-00", "journal": {"title": "J Coat Technol Res", "issn": "1547-0091", "volume": "15", "issue": "4", "pages": "753-757", "issn-l": null}, "abstract": null, "doi": "10.1007/s11998-018-0053-8", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:02:44.595Z", "modified": "2025-10-17T13:03:58.645Z"}, {"entity": "publication", "iuid": "affd7e31065f4228b72f24b6fcdab747", "links": {"self": {"href": "https://publications.scilifelab.se/publication/affd7e31065f4228b72f24b6fcdab747.json"}, "display": {"href": "https://publications.scilifelab.se/publication/affd7e31065f4228b72f24b6fcdab747"}}, "title": "Poly(alkylidenimine) Dendrimers Functionalized with the Organometallic Moiety [Ru(\u03b7\u2075-C\u2085H\u2085)(PPh\u2083)\u2082]\u207a as Promising Drugs Against Cisplatin-Resistant Cancer Cells and Human Mesenchymal Stem Cells.", "authors": [{"family": "Gouveia", "given": "Marisol", "initials": "M"}, {"family": "Figueira", "given": "Jo\u00e3o", "initials": "J", "orcid": "0000-0001-8819-2278", "researcher": {"href": "https://publications.scilifelab.se/researcher/140dc66959ac497c9d2ba5190fa32028.json"}}, {"family": "Jardim", "given": "Manuel G", "initials": "MG"}, {"family": "Castro", "given": "Rita", "initials": "R"}, {"family": "Tom\u00e1s", "given": "Helena", "initials": "H"}, {"family": "Rissanen", "given": "Kari", "initials": "K", "orcid": "0000-0002-7282-8419", "researcher": {"href": "https://publications.scilifelab.se/researcher/0fbf32c0cbe34b069a07be5e23a3e638.json"}}, {"family": "Rodrigues", "given": "Jo\u00e3o", "initials": "J", "orcid": "0000-0003-4552-1953", "researcher": {"href": "https://publications.scilifelab.se/researcher/7e1d5c3821a346aab9076f0c4e577d26.json"}}], "type": "journal article", "published": "2018-06-17", "journal": {"title": "Molecules", "issn": "1420-3049", "volume": "23", "issue": "6", "pages": "1471", "issn-l": "1420-3049"}, "abstract": "Here and for the first time, we show that the organometallic compound [Ru(\u03b7\u2075-C\u2085H\u2085)(PPh\u2083)\u2082Cl] (RuCp) has potential to be used as a metallodrug in anticancer therapy, and further present a new approach for the cellular delivery of the [Ru(\u03b7\u2075-C\u2085H\u2085)(PPh\u2083)\u2082]\u207a fragment via coordination on the periphery of low-generation poly(alkylidenimine) dendrimers through nitrile terminal groups. Importantly, both the RuCp and the dendrimers functionalized with [Ru(\u03b7\u2075-C\u2085H\u2085)(PPh\u2083)\u2082]\u207a fragments present remarkable toxicity towards a wide set of cancer cells (Caco-2, MCF-7, CAL-72, and A2780 cells), including cisplatin-resistant human ovarian carcinoma cell lines (A2780 cisR cells). Also, RuCp and the prepared metallodendrimers are active against human mesenchymal stem cells (hMSCs), which are often found in the tumor microenvironment where they seem to play a role in tumor progression and drug resistance.", "doi": "10.3390/molecules23061471", "pmid": "29914219", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "molecules23061471"}, {"db": "pmc", "key": "PMC6100097"}], "notes": [], "created": "2018-10-22T11:36:31.467Z", "modified": "2025-10-17T13:03:58.663Z"}, {"entity": "publication", "iuid": "6e6e43d94d5e4e528a022554bfa84256", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6e6e43d94d5e4e528a022554bfa84256.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6e6e43d94d5e4e528a022554bfa84256"}}, "title": "Stabilized Cyclic Peptides as Scavengers of Autoantibodies: Neutralization of Anticitrullinated Protein/Peptide Antibodies in Rheumatoid Arthritis", "authors": [{"family": "Gunasekera", "given": "Sunithi", "initials": "S"}, {"family": "Fernandes-Cerqueira", "given": "C\u00e1tia", "initials": "C"}, {"family": "Wennmalm", "given": "Stefan", "initials": "S"}, {"family": "W\u00e4h\u00e4maa", "given": "Heidi", "initials": "H"}, {"family": "Sommarin", "given": "Yngve", "initials": "Y"}, {"family": "Catrina", "given": "Anca I", "initials": "AI"}, {"family": "Jakobsson", "given": "Per Johan", "initials": "PJ"}, {"family": "G\u00f6ransson", "given": "Ulf", "initials": "U"}], "type": "journal-article", "published": "2018-06-15", "journal": {"volume": "13", "issn": "1554-8937", "issue": "6", "pages": "1525-1535", "title": "ACS Chem. Biol.", "issn-l": "1554-8929"}, "abstract": "The occurrence of autoantibodies is a hallmark of rheumatoid arthritis, specifically those autoantibodies targeting proteins containing the arginine-derived amino acid citrulline. There is strong evidence showing that the occurrence of anticitrullinated protein/peptide antibodies (ACPA) are involved in disease progression, and ACPA was recently shown to induce pain in animals. Here, we explore a novel concept useful for research, diagnostics, and possibly therapy of autoimmune diseases, namely, to directly target and neutralize autoantibodies using peptide binders. A high-affinity peptide-based scavenger of ACPA was developed by grafting a citrullinated epitope derived from human fibrinogen into a naturally occurring stable peptide scaffold. The best scavenger comprises the truncated epitope alpha-fibrinogen, [Cit573]fib(566-580), grafted into the scaffold sunflower trypsin inhibitor-1, SFTI-1. The final peptide demonstrates low nanomolar apparent affinity and superior stability.", "doi": "10.1021/acschembio.8b00118", "pmid": "29630823", "labels": {"Integrated Microscopy Technologies Stockholm": "Collaborative", "Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": "Stefan Wennmalm collaboration (FCS)", "created": "2018-10-29T14:46:58.833Z", "modified": "2025-10-17T13:03:58.694Z"}, {"entity": "publication", "iuid": "c495165f35184469ab9e19c274153335", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c495165f35184469ab9e19c274153335.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c495165f35184469ab9e19c274153335"}}, "title": "Higher Concentrations of BCAAs and 3-HIB Are Associated with Insulin Resistance in the Transition from Gestational Diabetes to Type 2 Diabetes.", "authors": [{"family": "Andersson-Hall", "given": "Ulrika", "initials": "U", "orcid": "0000-0003-3722-3454", "researcher": {"href": "https://publications.scilifelab.se/researcher/843efce412cc42b2ad63bc9eccf31b44.json"}}, {"family": "Gustavsson", "given": "Carolina", "initials": "C"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Joelsson", "given": "Louise", "initials": "L"}, {"family": "Holm\u00e4ng", "given": "Agneta", "initials": "A"}], "type": "journal article", "published": "2018-06-05", "journal": {"title": "Journal of Diabetes Research", "issn": "2314-6753", "issn-l": "2314-6745", "volume": "2018", "issue": null, "pages": "4207067"}, "abstract": "Determine the metabolic profile and identify risk factors of women transitioning from gestational diabetes mellitus (GDM) to type 2 diabetes mellitus (T2DM).\n\n237 women diagnosed with GDM underwent an oral glucose tolerance test (OGTT), anthropometrics assessment, and completed lifestyle questionnaires six years after pregnancy. Blood was analysed for clinical variables (e.g., insulin, glucose, HbA1c, adiponectin, leptin, and lipid levels) and NMR metabolomics. Based on the OGTT, women were divided into three groups: normal glucose tolerance (NGT), impaired glucose tolerance (IGT), and T2DM.\n\nSix years after GDM, 19% of subjects had T2DM and 19% IGT. After BMI adjustment, the IGT group had lower HDL, higher leptin, and higher free fatty acid (FFA) levels, and the T2DM group higher triglyceride, FFA, and C-reactive protein levels than the NGT group. IGT and T2DM groups reported lower physical activity. NMR measurements revealed that levels of branched-chain amino acids (BCAAs) and the valine metabolite 3-hydroxyisobyturate were higher in T2DM and IGT groups and correlated with measures of insulin resistance and lipid metabolism.\n\nIn addition to well-known clinical risk factors, BCAAs and 3-hydroxyisobyturate are potential markers to be evaluated as predictors of metabolic risk after pregnancy complicated by GDM.", "doi": "10.1155/2018/4207067", "pmid": "29967793", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC6008749"}], "notes": [], "created": "2023-05-31T16:53:28.609Z", "modified": "2025-10-17T13:03:58.712Z"}, {"entity": "publication", "iuid": "fe98e8c28af24b3bbb7d810a6aeeed33", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fe98e8c28af24b3bbb7d810a6aeeed33.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fe98e8c28af24b3bbb7d810a6aeeed33"}}, "title": "Mechanistic study of hydrothermally aged Cu/SSZ-13 catalysts for ammonia-SCR", "authors": [{"family": "Leistner", "given": "Kirsten", "initials": "K"}, {"family": "Kumar", "given": "Ashok", "initials": "A"}, {"family": "Kamasamudram", "given": "Krishna", "initials": "K"}, {"family": "Olsson", "given": "Louise", "initials": "L"}], "type": "journal-article", "published": "2018-06-00", "journal": {"volume": "307", "issn": "0920-5861", "issue": null, "pages": "55-64", "title": "Catalysis Today", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cattod.2017.04.015", "pmid": null, "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:02:44.248Z", "modified": "2025-10-17T13:03:58.731Z"}, {"entity": "publication", "iuid": "6f328e0c145a46cf8401e0b7f846cf1c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6f328e0c145a46cf8401e0b7f846cf1c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6f328e0c145a46cf8401e0b7f846cf1c"}}, "title": "Liquid Norbornadiene Photoswitches for Solar Energy Storage", "authors": [{"family": "Dreos", "given": "Ambra", "initials": "A"}, {"family": "Wang", "given": "Zhihang", "initials": "Z"}, {"family": "Udmark", "given": "Jonas", "initials": "J"}, {"family": "Str\u00f6m", "given": "Anna", "initials": "A"}, {"family": "Erhart", "given": "Paul", "initials": "P", "orcid": "0000-0002-2516-6061", "researcher": {"href": "https://publications.scilifelab.se/researcher/d590435407314644b2bfc7ecffbec399.json"}}, {"family": "B\u00f6rjesson", "given": "Karl", "initials": "K", "orcid": "0000-0001-8533-201X", "researcher": {"href": "https://publications.scilifelab.se/researcher/cc22ad4eb905493e9ae51616b197edd4.json"}}, {"family": "Nielsen", "given": "Mogens Br\u00f8ndsted", "initials": "MB", "orcid": "0000-0001-8377-0788", "researcher": {"href": "https://publications.scilifelab.se/researcher/302757ed53f249888b8813f3536d57c9.json"}}, {"family": "Moth-Poulsen", "given": "Kasper", "initials": "K", "orcid": "0000-0003-4018-4927", "researcher": {"href": "https://publications.scilifelab.se/researcher/5807cc241ba24cf4a7841086d72dc3b9.json"}}], "type": "journal-article", "published": "2018-06-00", "journal": {"title": "Adv. Energy Mater.", "issn": "1614-6832", "volume": "8", "issue": "18", "pages": "1703401", "issn-l": null}, "abstract": null, "doi": "10.1002/aenm.201703401", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:02:43.479Z", "modified": "2025-10-17T13:03:58.756Z"}, {"entity": "publication", "iuid": "88d4cf6f0ade4e3c987eb33efcd2c90f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/88d4cf6f0ade4e3c987eb33efcd2c90f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/88d4cf6f0ade4e3c987eb33efcd2c90f"}}, "title": "Kynurenine pathway is altered in patients with SLE and associated with severe fatigue.", "authors": [{"family": "\u00c5kesson", "given": "Karolina", "initials": "K"}, {"family": "Pettersson", "given": "Susanne", "initials": "S"}, {"family": "St\u00e5hl", "given": "Sara", "initials": "S"}, {"family": "Surowiec", "given": "Izabella", "initials": "I"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Eketj\u00e4ll", "given": "Susanna", "initials": "S"}, {"family": "Trygg", "given": "Johan", "initials": "J"}, {"family": "Jakobsson", "given": "Per-Johan", "initials": "PJ"}, {"family": "Gunnarsson", "given": "Iva", "initials": "I"}, {"family": "Svenungsson", "given": "Elisabet", "initials": "E"}, {"family": "Idborg", "given": "Helena", "initials": "H", "orcid": "0000-0003-4041-4729", "researcher": {"href": "https://publications.scilifelab.se/researcher/eb0d55d31d77413abaa72e76c0472dc1.json"}}], "type": "journal article", "published": "2018-05-23", "journal": {"title": "Lupus Sci Med", "issn": "2053-8790", "volume": "5", "issue": "1", "pages": "e000254", "issn-l": "2053-8790"}, "abstract": "Fatigue has been reported as the most disturbing symptom in a majority of patients with SLE. Depression is common and often severe. Together these symptoms cause significant morbidity and affect patients with otherwise relatively mild disease. Tryptophan and its metabolites in the kynurenine pathway are known to be important in several psychiatric conditions, for example, depression, which are often also associated with fatigue. We therefore investigated the kynurenine pathway in patients with SLE and controls.\n\nIn a cross-sectional design plasma samples from 132 well-characterised patients with SLE and 30 age-matched and gender-matched population-based controls were analysed by liquid chromatography tandem mass spectrometry to measure the levels of tryptophan and its metabolites kynurenine and quinolinic acid. Fatigue was measured with Fatigue Severity Scale and depression with Hospital Anxiety and Depression Scale. SLE disease activity was assessed with Systemic Lupus Erythematosus Disease Activity Index (SLEDAI).\n\nThe kynurenine/tryptophan ratio, as a measure of indoleamine 2,3-dioxygenase (IDO) activity, was increased in patients with SLE. Patients with active disease (SLEDAI \u22656) showed lower tryptophan levels compared with controls (54 \u00b5M, SD=19 vs 62 \u00b5M, SD=14, p=0.03), although patients with SLE overall did not differ compared with controls. Patients with SLE had higher levels of tryptophan metabolites kynurenine (966 nM, SD=530) and quinolinic acid (546 nM, SD=480) compared with controls (kynurenine: 712 nM, SD=230, p=0.0001; quinolinic acid: 380 nM, SD=150, p=0.001). Kynurenine, quinolinic acid and the kynurenine/tryptophan ratio correlated weakly with severe fatigue ( r =0.34, sr =0.28 and sr =0.24, respectively) but not with depression.s\n\nMetabolites in the kynurenine pathway are altered in patients with SLE compared with controls. Interestingly, fatigue correlated weakly with measures of enhanced tryptophan metabolism, while depression did not. Drugs targeting enzymes in the kynurenine pathway, for example, IDO inhibitors or niacin (B12) supplementation, which suppresses IDO activity, merit further investigation as treatments in SLE.", "doi": "10.1136/lupus-2017-000254", "pmid": "29868176", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "lupus-2017-000254"}, {"db": "pmc", "key": "PMC5976103"}], "notes": [], "created": "2019-01-07T09:34:08.381Z", "modified": "2025-10-17T13:03:58.769Z"}, {"entity": "publication", "iuid": "0ec683f8f7684da99ee7630c86c5afc2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0ec683f8f7684da99ee7630c86c5afc2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0ec683f8f7684da99ee7630c86c5afc2"}}, "title": "Pretreatment of anaerobic digester samples by hydrochloric acid for solution-state 1 H and 13 C NMR spectroscopic characterization of organic matter", "authors": [{"family": "Shakeri Yekta", "given": "Sepehr", "initials": "S"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Stehr", "given": "Jan Eric", "initials": "JE"}, {"family": "Dario", "given": "M\u00e5rten", "initials": "M"}, {"family": "Hertkorn", "given": "Norbert", "initials": "N"}, {"family": "Bj\u00f6rn", "given": "Annika", "initials": "A"}], "type": "journal-article", "published": "2018-05-00", "journal": {"volume": "199", "issn": "0045-6535", "issue": null, "pages": "201-209", "title": "Chemosphere", "issn-l": null}, "abstract": null, "doi": "10.1016/j.chemosphere.2018.02.015", "pmid": "29438947", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-22T11:18:17.070Z", "modified": "2025-10-17T13:03:58.782Z"}, {"entity": "publication", "iuid": "7a6564ec50de477397922fc916950f25", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7a6564ec50de477397922fc916950f25.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7a6564ec50de477397922fc916950f25"}}, "title": "Molecular mechanism of ATP versus GTP selectivity of adenylate kinase", "authors": [{"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Rosselin", "given": "Marie", "initials": "M"}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Hedberg", "given": "Christian", "initials": "C"}, {"family": "Sauer", "given": "Uwe H", "initials": "UH"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal-article", "published": "2018-03-20", "journal": {"volume": "115", "issn": "0027-8424", "issue": "12", "pages": "3012-3017", "title": "Proc Natl Acad Sci USA", "issn-l": "0027-8424"}, "abstract": null, "doi": "10.1073/pnas.1721508115", "pmid": "29507216", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T14:46:24.210Z", "modified": "2025-10-17T13:03:58.809Z"}, {"entity": "publication", "iuid": "41607a148afb4b9ab00fae3d7c4fd048", "links": {"self": {"href": "https://publications.scilifelab.se/publication/41607a148afb4b9ab00fae3d7c4fd048.json"}, "display": {"href": "https://publications.scilifelab.se/publication/41607a148afb4b9ab00fae3d7c4fd048"}}, "title": "Increased thermal stability of nanocellulose composites by functionalization of the sulfate groups on cellulose nanocrystals with azetidinium ions", "authors": [{"family": "B\u00f6rjesson", "given": "Mikaela", "initials": "M", "orcid": "0000-0003-2684-9515", "researcher": {"href": "https://publications.scilifelab.se/researcher/1105bbad2d29459bb2ea4d7a146c11d0.json"}}, {"family": "Sahlin", "given": "Karin", "initials": "K", "orcid": "0000-0002-6654-5260", "researcher": {"href": "https://publications.scilifelab.se/researcher/1e75e8180e39439980b5792ec74802b7.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Westman", "given": "Gunnar", "initials": "G"}], "type": "journal-article", "published": "2018-03-10", "journal": {"title": "J. Appl. Polym. Sci.", "issn": "0021-8995", "volume": "135", "issue": "10", "pages": "45963", "issn-l": null}, "abstract": null, "doi": "10.1002/app.45963", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:52:58.993Z", "modified": "2025-10-17T13:03:58.839Z"}, {"entity": "publication", "iuid": "182ee4f34d1748d8b5f185b9cdbc1497", "links": {"self": {"href": "https://publications.scilifelab.se/publication/182ee4f34d1748d8b5f185b9cdbc1497.json"}, "display": {"href": "https://publications.scilifelab.se/publication/182ee4f34d1748d8b5f185b9cdbc1497"}}, "title": "The Interaction Modes of Haloimidazolium Salts in Solution.", "authors": [{"family": "Schulz", "given": "Nils", "initials": "N"}, {"family": "Sokkar", "given": "Pandian", "initials": "P"}, {"family": "Engelage", "given": "Elric", "initials": "E"}, {"family": "Schindler", "given": "Severin", "initials": "S"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Sanchez-Garcia", "given": "Elsa", "initials": "E", "orcid": "0000-0002-9211-5803", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ffcc433912d46948e7207107f31c8d2.json"}}, {"family": "Huber", "given": "Stefan M", "initials": "SM", "orcid": "0000-0002-4125-159X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63.json"}}], "type": "journal article", "published": "2018-03-07", "journal": {"volume": "24", "issn": "1521-3765", "issue": "14", "pages": "3464-3473", "title": "Chemistry", "issn-l": "0947-6539"}, "abstract": "We performed a comparative study on the interaction modes of 2-haloimidazolium salts with anions in solution, particularly with regard to halogen bonding, hydrogen bonding and anion-\u03c0 interactions. The syntheses and solid-state analyses of a series of sterically and electronically modified 2-haloimidazolium structures are presented. Detailed isothermal titration calorimetry (ITC) measurements, quantum mechanics/molecular mechanics (QM/MM), classical molecular dynamics simulations (MD) and free-energy calculations together with NMR spectroscopy were used to elucidate the binding modes in solution. Our work reveals the absence of a potential anion-\u03c0 interaction between the cationic imidazolium ring and the Lewis basic counteranion, and corroborates a formation of halogen bonding via the Lewis acidic iodine moiety and hydrogen bonding via the backbone hydrogen atoms, with repercussions in the field of organocatalysis.", "doi": "10.1002/chem.201705032", "pmid": "29160593", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:27.791Z", "modified": "2025-10-17T13:03:58.892Z"}, {"entity": "publication", "iuid": "1fd1292abe014c5c9877cfb13c9b9011", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1fd1292abe014c5c9877cfb13c9b9011.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1fd1292abe014c5c9877cfb13c9b9011"}}, "title": "NMR Study of Rcf2 Reveals an Unusual Dimeric Topology in Detergent Micelles.", "authors": [{"family": "Zhou", "given": "Shu", "initials": "S"}, {"family": "Pettersson", "given": "Pontus", "initials": "P"}, {"family": "Brzezinski", "given": "Peter", "initials": "P"}, {"family": "\u00c4delroth", "given": "Pia", "initials": "P"}, {"family": "M\u00e4ler", "given": "Lena", "initials": "L", "orcid": "0000-0002-9464-4311", "researcher": {"href": "https://publications.scilifelab.se/researcher/7bfca98ce500442788b18afe2c656c53.json"}}], "type": "journal article", "published": "2018-03-02", "journal": {"title": "ChemBioChem", "issn": "1439-7633", "volume": "19", "issue": "5", "pages": "444-447", "issn-l": "1439-4227"}, "abstract": "The Saccharomyces cerevisiae mitochondrial respiratory supercomplex factor 2 (Rcf2) plays a role in assembly of supercomplexes composed of cytochrome bc1 (complex III) and cytochrome c oxidase (complex IV). We expressed the Rcf2 protein in Escherichia coli, refolded it, and reconstituted it into dodecylphosphocholine (DPC) micelles. The structural properties of Rcf2 were studied by solution NMR, and near complete backbone assignment of Rcf2 was achieved. The secondary structure of Rcf2 contains seven helices, of which five are putative transmembrane (TM) helices, including, unexpectedly, a region formed by a charged 20-residue helix at the C terminus. Further studies demonstrated that Rcf2 forms a dimer, and the charged TM helix is involved in this dimer formation. Our results provide a basis for understanding the role of this assembly/regulatory factor in supercomplex formation and function.", "doi": "10.1002/cbic.201700664", "pmid": "29240987", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:32:22.691Z", "modified": "2025-10-17T13:03:58.909Z"}, {"entity": "publication", "iuid": "58dfb07f85454175a812509afc833109", "links": {"self": {"href": "https://publications.scilifelab.se/publication/58dfb07f85454175a812509afc833109.json"}, "display": {"href": "https://publications.scilifelab.se/publication/58dfb07f85454175a812509afc833109"}}, "title": "Affinity of charcoals for different forms of radioactive organic iodine", "authors": [{"family": "Aneheim", "given": "Emma", "initials": "E"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Foreman", "given": "Mark R StJ", "initials": "MRS"}], "type": "journal-article", "published": "2018-03-00", "journal": {"title": "Nuclear Engineering and Design", "issn": "0029-5493", "volume": "328", "issue": null, "pages": "228-240", "issn-l": null}, "abstract": null, "doi": "10.1016/j.nucengdes.2018.01.007", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:04:37.799Z", "modified": "2025-10-17T13:03:58.925Z"}, {"entity": "publication", "iuid": "436bb1985ced401fb83d2cb3f9b0b9af", "links": {"self": {"href": "https://publications.scilifelab.se/publication/436bb1985ced401fb83d2cb3f9b0b9af.json"}, "display": {"href": "https://publications.scilifelab.se/publication/436bb1985ced401fb83d2cb3f9b0b9af"}}, "title": "Dispersed Uniform Nanoparticles from a Macroscopic Organosilica Powder.", "authors": [{"family": "Church", "given": "Tamara L", "initials": "TL"}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "Garcia-Bennett", "given": "Alfonso E", "initials": "AE"}, {"family": "Hedin", "given": "Niklas", "initials": "N", "orcid": "0000-0002-7284-2974", "researcher": {"href": "https://publications.scilifelab.se/researcher/36ec1b6fa2654626b17b88e7c9d18412.json"}}], "type": "journal article", "published": "2018-02-13", "journal": {"volume": "34", "issn": "1520-5827", "issue": "6", "pages": "2274-2281", "title": "Langmuir", "issn-l": "0743-7463"}, "abstract": "A colloidal dispersion of uniform organosilica nanoparticles could be produced via the disassembly of the non-surfactant-templated organosilica powder nanostructured folate material (NFM-1). This unusual reaction pathway was available because the folate and silica-containing moieties in NFM-1 are held together by noncovalent interactions. No precipitation was observed from the colloidal dispersion after a week, though particle growth occurred at a solvent-dependent rate that could be described by the Lifshitz-Slyozov-Wagner equation. An organosilica film that was prepared from the colloidal dispersion adsorbed folate-binding protein from solution but adsorbed ions from a phosphate-buffered saline solution to a larger degree. To our knowledge, this is the first instance of a colloidal dispersion of organosilica nanoparticles being derived from a macroscopic material rather than from molecular precursors.", "doi": "10.1021/acs.langmuir.7b03705", "pmid": "29400064", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:04:38.141Z", "modified": "2025-10-17T13:03:58.936Z"}, {"entity": "publication", "iuid": "96aa414b3f4c43b19e4b7af280c9b941", "links": {"self": {"href": "https://publications.scilifelab.se/publication/96aa414b3f4c43b19e4b7af280c9b941.json"}, "display": {"href": "https://publications.scilifelab.se/publication/96aa414b3f4c43b19e4b7af280c9b941"}}, "title": "The Influence of Heat Treatments on the Porosity of Suspension Plasma-Sprayed Yttria-Stabilized Zirconia Coatings", "authors": [{"family": "Ekberg", "given": "Johanna", "initials": "J"}, {"family": "Ganvir", "given": "Ashish", "initials": "A"}, {"family": "Klement", "given": "Uta", "initials": "U", "orcid": "0000-0002-8945-3799", "researcher": {"href": "https://publications.scilifelab.se/researcher/e37ab9d01d334c049d2ed7d3042734e1.json"}}, {"family": "Creci", "given": "Simone", "initials": "S"}, {"family": "Nordstierna", "given": "Lars", "initials": "L"}], "type": "journal-article", "published": "2018-02-00", "journal": {"title": "J Therm Spray Tech", "issn": "1059-9630", "volume": "27", "issue": "3", "pages": "391-401", "issn-l": null}, "abstract": null, "doi": "10.1007/s11666-017-0682-y", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:33.118Z", "modified": "2025-10-17T13:03:58.947Z"}, {"entity": "publication", "iuid": "608debc7e7964a9483b00ba6cd146bdb", "links": {"self": {"href": "https://publications.scilifelab.se/publication/608debc7e7964a9483b00ba6cd146bdb.json"}, "display": {"href": "https://publications.scilifelab.se/publication/608debc7e7964a9483b00ba6cd146bdb"}}, "title": "Metabolism and Whole-Body Fat Oxidation Following Postexercise Carbohydrate or Protein Intake.", "authors": [{"family": "Andersson-Hall", "given": "Ulrika", "initials": "U"}, {"family": "Pettersson", "given": "Stefan", "initials": "S"}, {"family": "Edin", "given": "Fredrik", "initials": "F"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Madsen", "given": "Klavs", "initials": "K"}], "type": "journal article", "published": "2018-01-01", "journal": {"volume": "28", "issn": "1543-2742", "issue": "1", "pages": "37-45", "title": "International Journal of Sport Nutrition and Exercise Metabolism", "issn-l": "1526-484X"}, "abstract": "This study investigated how postexercise intake of placebo (PLA), protein (PRO), or carbohydrate (CHO) affected fat oxidation (FO) and metabolic parameters during recovery and subsequent exercise.\n\nIn a cross-over design, 12 moderately trained women (VO 2max 45 \u00b1 6 ml\u00b7min-1\u00b7kg-1) performed three days of testing. A 23-min control (CON) incremental FO bike test (30-80% VO2max) was followed by 60 min exercise at 75% VO2max. Immediately postexercise, subjects ingested PLA, 20 g PRO, or 40 g CHO followed by a second FO bike test 2 h later.\n\nMaximal fat oxidation (MFO) and the intensity at which MFO occurs (Fat max) increased at the second FO test compared to the first following all three postexercise drinks (MFO for CON = 0.28 \u00b1 0.08, PLA = 0.57 \u00b1 0.13, PRO = 0.52 \u00b1 0.08, CHO = 0.44 \u00b1 0.12 g fat\u00b7min-1; Fatmax for CON = 41 \u00b1 7, PLA = 54 \u00b1 4, PRO = 55 \u00b1 6, CHO = 50 \u00b1 8 %VO2max, p < 0.01 for all values compared to CON). Resting FO, MFO, and Fatmax were not significantly different between PLA and PRO, but lower for CHO. PRO and CHO increased insulin levels at 1 h postexercise, though both glucose and insulin were equal with PLA at 2 h postexercise. Increased postexercise ketone levels only occurred with PLA.\n\nProtein supplementation immediately postexercise did not affect the doubling in whole body fat oxidation seen during a subsequent exercise trial 2 h later. Neither did it affect resting fat oxidation during the postexercise period despite increased insulin levels and attenuated ketosis. Carbohydrate intake dampened the increase in fat oxidation during the second test, though a significant increase was still observed compared to the first test.", "doi": "10.1123/ijsnem.2017-0129", "pmid": "28871893", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-11-03T10:46:27.275Z", "modified": "2025-10-17T13:03:58.962Z"}, {"entity": "publication", "iuid": "61d05a1bd5bb4f208ac67867ce9c30cd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/61d05a1bd5bb4f208ac67867ce9c30cd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/61d05a1bd5bb4f208ac67867ce9c30cd"}}, "title": "Metabolic and functional phenotypic profiling of Drosophila melanogaster reveals reduced sex differentiation under stressful environmental conditions", "authors": [{"family": "\u00d8rsted", "given": "Michael", "initials": "M"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}, {"family": "Mu\u00f1oz", "given": "Joaquin", "initials": "J"}, {"family": "Kristensen", "given": "Torsten Nygaard", "initials": "TN"}], "type": "journal-article", "published": "2018-01-01", "journal": {"issn": "0024-4066", "volume": "123", "issue": "1", "pages": "155-162", "title": "Biol J Linn Soc Lond", "issn-l": null}, "abstract": null, "doi": "10.1093/biolinnean/blx120", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:33:54.752Z", "modified": "2025-10-17T13:03:58.973Z"}, {"entity": "publication", "iuid": "fd83da26d00949a2965bf6c22de4922f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fd83da26d00949a2965bf6c22de4922f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fd83da26d00949a2965bf6c22de4922f"}}, "title": "Surface treatment of cellulose nanocrystals (CNC): effects on dispersion rheology", "authors": [{"family": "Sahlin", "given": "Karin", "initials": "K"}, {"family": "Forsgren", "given": "Lilian", "initials": "L"}, {"family": "Moberg", "given": "Tobias", "initials": "T"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Rigdahl", "given": "Mikael", "initials": "M", "orcid": "0000-0001-9987-141X", "researcher": {"href": "https://publications.scilifelab.se/researcher/ec1f423181894ffdb8466102a0527df2.json"}}, {"family": "Westman", "given": "Gunnar", "initials": "G"}], "type": "journal-article", "published": "2018-01-00", "journal": {"title": "Cellulose", "issn": "0969-0239", "volume": "25", "issue": "1", "pages": "331-345", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-017-1582-5", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:51:43.964Z", "modified": "2025-10-17T13:03:58.985Z"}, {"entity": "publication", "iuid": "f16b1fd0cf734f22b26a2ec4149d5a84", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f16b1fd0cf734f22b26a2ec4149d5a84.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f16b1fd0cf734f22b26a2ec4149d5a84"}}, "title": "Solid and fluid segments within the same molecule of stratum corneum ceramide lipid.", "authors": [{"family": "Pham", "given": "Quoc Dat", "initials": "QD"}, {"family": "Mojumdar", "given": "Enamul H", "initials": "EH"}, {"family": "Gooris", "given": "Gert S", "initials": "GS"}, {"family": "Bouwstra", "given": "Joke A", "initials": "JA"}, {"family": "Sparr", "given": "Emma", "initials": "E"}, {"family": "Topgaard", "given": "Daniel", "initials": "D"}], "type": "journal article", "published": "2018-01-00", "journal": {"title": "Quart. Rev. Biophys.", "issn": "1469-8994", "volume": "51", "issue": null, "pages": "e7", "issn-l": "0033-5835"}, "abstract": "The outer layer of the skin, stratum corneum (SC) is an efficient transport barrier and it tolerates mechanical deformation. At physiological conditions, the majority of SC lipids are solid, while the presence of a small amount of fluid lipids is considered crucial for SC barrier and material properties. Here we use solid-state and diffusion nuclear magnetic resonance to characterize the composition and molecular dynamics of the fluid lipid fraction in SC model lipids, focusing on the role of the essential SC lipid CER EOS, which is a ceramide esterified omega-hydroxy sphingosine linoleate with very long chain. We show that both rigid and mobile structures are present within the same CER EOS molecule, and that the linoleate segments undergo fast isotropic reorientation while exhibiting extraordinarily slow self-diffusion. The characterization of this unusual self-assembly in SC lipids provides deepened insight into the molecular arrangement in the SC extracellular lipid matrix and the role of CER EOS linoleate in the healthy and diseased skin.", "doi": "10.1017/S0033583518000069", "pmid": "30912496", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0033583518000069"}], "notes": [], "created": "2018-10-31T14:46:25.332Z", "modified": "2025-10-17T13:03:59.025Z"}, {"entity": "publication", "iuid": "adf484c62e3548999d7f441c0f2c1fb1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/adf484c62e3548999d7f441c0f2c1fb1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/adf484c62e3548999d7f441c0f2c1fb1"}}, "title": "Perspectives on NMR studies of CO2 adsorption", "authors": [{"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Hedin", "given": "Niklas", "initials": "N", "orcid": "0000-0002-7284-2974", "researcher": {"href": "https://publications.scilifelab.se/researcher/36ec1b6fa2654626b17b88e7c9d18412.json"}}], "type": "journal-article", "published": "2018-01-00", "journal": {"title": "Current Opinion in Colloid & Interface Science", "issn": "1359-0294", "volume": "33", "issue": null, "pages": "53-62", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cocis.2018.02.003", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:04:36.758Z", "modified": "2025-10-17T13:03:59.044Z"}, {"entity": "publication", "iuid": "25ca73ff5c2248a5a6ad834bee1d64cc", "links": {"self": {"href": "https://publications.scilifelab.se/publication/25ca73ff5c2248a5a6ad834bee1d64cc.json"}, "display": {"href": "https://publications.scilifelab.se/publication/25ca73ff5c2248a5a6ad834bee1d64cc"}}, "title": "The CO<sub>2<\/sub>capturing ability of cellulose dissolved in NaOH(aq) at low temperature", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M", "orcid": "0000-0002-7878-4656", "researcher": {"href": "https://publications.scilifelab.se/researcher/3ece15c0d32a442788004a1937700838.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "\u00d6stlund", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Hasani", "given": "Merima", "initials": "M", "orcid": "0000-0002-2501-9918", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1fc96a9c4454a838585784e677173af.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "Green Chem.", "issn": "1463-9262", "volume": "20", "issue": "14", "pages": "3279-3286", "issn-l": null}, "abstract": null, "doi": "10.1039/c8gc01092g", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:52:29.389Z", "modified": "2025-10-17T13:03:59.062Z"}, {"entity": "publication", "iuid": "b4bb8cd4ae104b08a1411e410e317fb7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b4bb8cd4ae104b08a1411e410e317fb7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b4bb8cd4ae104b08a1411e410e317fb7"}}, "title": "The CO2 capturing ability of cellulose dissolved in NaOH(aq) at low temperature", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M", "orcid": "0000-0002-7878-4656", "researcher": {"href": "https://publications.scilifelab.se/researcher/3ece15c0d32a442788004a1937700838.json"}}, {"family": "Bernin", "given": "Diana", "initials": "D", "orcid": "0000-0002-9611-2263", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ad134b1d8ab41b8a8a3318801d92e10.json"}}, {"family": "\u00d6stlund", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Hasani", "given": "Merima", "initials": "M", "orcid": "0000-0002-2501-9918", "researcher": {"href": "https://publications.scilifelab.se/researcher/a1fc96a9c4454a838585784e677173af.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "Green Chem.", "issn": "1463-9262", "volume": "20", "issue": "14", "pages": "3279-3286", "issn-l": null}, "abstract": null, "doi": "10.1039/c8gc01092g", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:04:37.450Z", "modified": "2025-10-17T13:03:59.072Z"}, {"entity": "publication", "iuid": "229b3cda73ee4b50aca104047c998038", "links": {"self": {"href": "https://publications.scilifelab.se/publication/229b3cda73ee4b50aca104047c998038.json"}, "display": {"href": "https://publications.scilifelab.se/publication/229b3cda73ee4b50aca104047c998038"}}, "title": "Orange is the new white: rapid curing of an ethylene-glycidyl methacrylate copolymer with a Ti-bisphenolate type catalyst", "authors": [{"family": "Mauri", "given": "Massimiliano", "initials": "M"}, {"family": "Svenningsson", "given": "Leo", "initials": "L", "orcid": "0000-0002-3813-347X", "researcher": {"href": "https://publications.scilifelab.se/researcher/b7e976a3078c495c91661553910e8b4a.json"}}, {"family": "Hjertberg", "given": "Thomas", "initials": "T"}, {"family": "Nordstierna", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}, {"family": "Prieto", "given": "Oscar", "initials": "O"}, {"family": "M\u00fcller", "given": "Christian", "initials": "C", "orcid": "0000-0001-7859-7909", "researcher": {"href": "https://publications.scilifelab.se/researcher/7fc06198eb0c4a3eb17d052d8ef124ae.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "Polym. Chem.", "issn": "1759-9954", "volume": "9", "issue": "13", "pages": "1710-1718", "issn-l": null}, "abstract": null, "doi": "10.1039/c7py01840a", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:02:45.761Z", "modified": "2025-10-17T13:03:59.083Z"}, {"entity": "publication", "iuid": "603ba257c7b44a30a142beb5b9d215b7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/603ba257c7b44a30a142beb5b9d215b7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/603ba257c7b44a30a142beb5b9d215b7"}}, "title": "Improved Reconstruction of Low Intensity Magnetic Resonance Spectroscopy With Weighted Low Rank Hankel Matrix Completion", "authors": [{"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-8675-5820", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd0bbb61a58d4218ac29f5ec08ed3520.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "IEEE Access", "issn": "2169-3536", "volume": "6", "issue": null, "pages": "4933-4940", "issn-l": "2169-3536"}, "abstract": null, "doi": "10.1109/access.2018.2794478", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:02:46.116Z", "modified": "2025-10-17T13:03:59.110Z"}, {"entity": "publication", "iuid": "cd25f765cd4b4c7e85d6421b42b03e34", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cd25f765cd4b4c7e85d6421b42b03e34.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cd25f765cd4b4c7e85d6421b42b03e34"}}, "title": "High-fidelity spectroscopy reconstruction in accelerated NMR", "authors": [{"family": "Qu", "given": "Xiaobo", "initials": "X"}, {"family": "Qiu", "given": "Tianyu", "initials": "T"}, {"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Lu", "given": "Hengfa", "initials": "H"}, {"family": "Ying", "given": "Jiaxi", "initials": "J"}, {"family": "Shen", "given": "Ming", "initials": "M"}, {"family": "Hu", "given": "Bingwen", "initials": "B"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Chen", "given": "Zhong", "initials": "Z"}], "type": "journal-article", "published": "2018-00-00", "journal": {"volume": "54", "issn": "1359-7345", "issue": "78", "pages": "10958-10961", "title": "Chem. Commun.", "issn-l": "1359-7345"}, "abstract": null, "doi": "10.1039/c8cc06132g", "pmid": "30198542", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:01:51.215Z", "modified": "2025-10-17T13:03:59.122Z"}, {"entity": "publication", "iuid": "614933bf6f8b4909a06f3a3c117d4f77", "links": {"self": {"href": "https://publications.scilifelab.se/publication/614933bf6f8b4909a06f3a3c117d4f77.json"}, "display": {"href": "https://publications.scilifelab.se/publication/614933bf6f8b4909a06f3a3c117d4f77"}}, "title": "Efficient C\u2013C coupling of bio-based furanics and carbonyl compounds to liquid hydrocarbon precursors over lignosulfonate derived acidic carbocatalysts", "authors": [{"family": "Konwar", "given": "Lakhya Jyoti", "initials": "LJ", "orcid": "0000-0002-4299-4002", "researcher": {"href": "https://publications.scilifelab.se/researcher/47ac8d84b64249d68498ff6cad5b7c12.json"}}, {"family": "Samikannu", "given": "Ajaikumar", "initials": "A"}, {"family": "M\u00e4ki-Arvela", "given": "P\u00e4ivi", "initials": "P"}, {"family": "Mikkola", "given": "Jyri Pekka", "initials": "JP"}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "Catal. Sci. Technol.", "issn": "2044-4753", "volume": "8", "issue": "9", "pages": "2449-2459", "issn-l": null}, "abstract": null, "doi": "10.1039/c7cy02601c", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T14:46:24.987Z", "modified": "2025-10-17T13:03:59.156Z"}, {"entity": "publication", "iuid": "16bd0035c61d43fa8810729015ba8b10", "links": {"self": {"href": "https://publications.scilifelab.se/publication/16bd0035c61d43fa8810729015ba8b10.json"}, "display": {"href": "https://publications.scilifelab.se/publication/16bd0035c61d43fa8810729015ba8b10"}}, "title": "Effect of various structure directing agents (SDAs) on low-temperature deactivation of Cu/SAPO-34 during NH<sub>3<\/sub>-SCR reaction", "authors": [{"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Leistner", "given": "Kirsten", "initials": "K"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Ahari", "given": "Homayoun", "initials": "H"}, {"family": "Shost", "given": "Mark", "initials": "M"}, {"family": "Zammit", "given": "Michael", "initials": "M"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"title": "Catal. Sci. Technol.", "issn": "2044-4753", "volume": "8", "issue": "12", "pages": "3090-3106", "issn-l": null}, "abstract": null, "doi": "10.1039/c8cy00147b", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:51:05.416Z", "modified": "2025-10-17T13:03:59.181Z"}, {"entity": "publication", "iuid": "cc454bea52a5496fa727ae27fa45eb55", "links": {"self": {"href": "https://publications.scilifelab.se/publication/cc454bea52a5496fa727ae27fa45eb55.json"}, "display": {"href": "https://publications.scilifelab.se/publication/cc454bea52a5496fa727ae27fa45eb55"}}, "title": "Effect of various structure directing agents (SDAs) on low-temperature deactivation of Cu/SAPO-34 during NH3-SCR reaction", "authors": [{"family": "Woo", "given": "Jungwon", "initials": "J"}, {"family": "Leistner", "given": "Kirsten", "initials": "K"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Ahari", "given": "Homayoun", "initials": "H"}, {"family": "Shost", "given": "Mark", "initials": "M"}, {"family": "Zammit", "given": "Michael", "initials": "M"}, {"family": "Olsson", "given": "Louise", "initials": "L", "orcid": "0000-0002-8308-0784", "researcher": {"href": "https://publications.scilifelab.se/researcher/0480749dd49d45919dae353a203fe6ef.json"}}], "type": "journal-article", "published": "2018-00-00", "journal": {"volume": "8", "issn": "2044-4753", "issue": "12", "pages": "3090-3106", "title": "Catal. Sci. Technol.", "issn-l": null}, "abstract": null, "doi": "10.1039/c8cy00147b", "pmid": null, "labels": {"Bioinformatics Support for Computational Resources": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-10-31T13:03:34.266Z", "modified": "2025-10-17T13:03:59.216Z"}, {"entity": "publication", "iuid": "a7236b8ef8c24dd4b49db1bbbcd151a6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/a7236b8ef8c24dd4b49db1bbbcd151a6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/a7236b8ef8c24dd4b49db1bbbcd151a6"}}, "title": "Magnesium induces preconditioning of the neonatal brain via profound mitochondrial protection", "authors": [{"family": "Koning", "given": "Gabriella", "initials": "G", "orcid": "0000-0001-9521-2994", "researcher": {"href": "https://publications.scilifelab.se/researcher/a6ad14f86e5d40b4ae6c17cd70b5568a.json"}}, {"family": "Leverin", "given": "Anna Lena", "initials": "AL"}, {"family": "Nair", "given": "Syam", "initials": "S"}, {"family": "Schwendimann", "given": "Leslie", "initials": "L"}, {"family": "Ek", "given": "Joakim", "initials": "J"}, {"family": "Carlsson", "given": "Ylva", "initials": "Y"}, {"family": "Gressens", "given": "Pierre", "initials": "P"}, {"family": "Thornton", "given": "Claire", "initials": "C"}, {"family": "Wang", "given": "Xiaoyang", "initials": "X"}, {"family": "Mallard", "given": "Carina", "initials": "C"}, {"family": "Hagberg", "given": "Henrik", "initials": "H"}], "type": "journal-article", "published": "2017-12-05", "journal": {"volume": "39", "issn": "0271-678X", "issue": "6", "pages": "1038-1055", "title": "J Cereb Blood Flow Metab", "issn-l": "0271-678X"}, "abstract": "Magnesium sulphate (MgSO4) given to women in preterm labor reduces cerebral palsy in their offspring but the mechanism behind this protection is unclear, limiting its effective, safe clinical implementation. Previous studies suggest that MgSO4 is not neuroprotective if administered during or after the insult, so we hypothesised that MgSO4 induces preconditioning in the immature brain. Therefore, we administered MgSO4 at various time-points before/after unilateral hypoxia-ischemia (HI) in seven-day-old rats. We found that MgSO4 treatment administered as a bolus between 6 days and 12\u2009h prior to HI markedly reduced the brain injury, with maximal protection achieved by 1.1\u2009mg/g MgSO4 administered 24\u2009h before HI. As serum magnesium levels returned to baseline before the induction of HI, we ascribed this reduction in brain injury to preconditioning. Cerebral blood flow was unaffected, but mRNAs/miRNAs involved in mitochondrial function and metabolism were modulated by MgSO4. Metabolomic analysis (H+-NMR) disclosed that MgSO4 attenuated HI-induced increases in succinate and prevented depletion of high-energy phosphates. MgSO4 pretreatment preserved mitochondrial respiration, reducing ROS production and inflammation after HI. Therefore, we propose that MgSO4 evokes preconditioning via induction of mitochondrial resistance and attenuation of inflammation.", "doi": "10.1177/0271678x17746132", "pmid": "29206066", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:28.630Z", "modified": "2025-10-17T13:03:59.228Z"}, {"entity": "publication", "iuid": "36b0ab5dc4b2438a83cf7164999249d8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/36b0ab5dc4b2438a83cf7164999249d8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/36b0ab5dc4b2438a83cf7164999249d8"}}, "title": "The dynamic dimer structure of the chaperone Trigger Factor", "authors": [{"family": "Morgado", "given": "Leonor", "initials": "L"}, {"family": "Burmann", "given": "Bj\u00f6rn M", "initials": "BM"}, {"family": "Sharpe", "given": "Timothy", "initials": "T"}, {"family": "Mazur", "given": "Adam", "initials": "A"}, {"family": "Hiller", "given": "Sebastian", "initials": "S"}], "type": "journal-article", "published": "2017-12-00", "journal": {"volume": "8", "issn": "2041-1723", "issue": "1", "pages": null, "title": "Nat Commun", "issn-l": "2041-1723"}, "abstract": null, "doi": "10.1038/s41467-017-02196-7", "pmid": "29222465", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:30.436Z", "modified": "2025-10-17T13:03:59.239Z"}, {"entity": "publication", "iuid": "1396a775cb7a4fc5a2fcc4011998a292", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1396a775cb7a4fc5a2fcc4011998a292.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1396a775cb7a4fc5a2fcc4011998a292"}}, "title": "Development of an efficient route for combined recycling of PET and cotton from mixed fabrics", "authors": [{"family": "Palme", "given": "Anna", "initials": "A", "orcid": "0000-0001-5276-2830", "researcher": {"href": "https://publications.scilifelab.se/researcher/23f84c15077e47439e2818bce78d0e24.json"}}, {"family": "Peterson", "given": "Anna", "initials": "A"}, {"family": "de la Motte", "given": "Hanna", "initials": "H"}, {"family": "Theliander", "given": "Hans", "initials": "H"}, {"family": "Brelid", "given": "Harald", "initials": "H"}], "type": "journal-article", "published": "2017-12-00", "journal": {"volume": "3", "issn": "2197-9936", "issue": "1", "pages": null, "title": "Text Cloth Sustain", "issn-l": "2197-9936"}, "abstract": null, "doi": "10.1186/s40689-017-0026-9", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:06.513Z", "modified": "2025-10-17T13:03:59.249Z"}, {"entity": "publication", "iuid": "160c3e46cac94203865242a34f55a770", "links": {"self": {"href": "https://publications.scilifelab.se/publication/160c3e46cac94203865242a34f55a770.json"}, "display": {"href": "https://publications.scilifelab.se/publication/160c3e46cac94203865242a34f55a770"}}, "title": "Comparison of laccase-catalyzed cross-linking of organosolv lignin and lignosulfonates", "authors": [{"family": "Gillgren", "given": "Thomas", "initials": "T"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}], "type": "journal-article", "published": "2017-12-00", "journal": {"volume": "105", "issn": "0141-8130", "issue": null, "pages": "438-446", "title": "International Journal of Biological Macromolecules", "issn-l": null}, "abstract": null, "doi": "10.1016/j.ijbiomac.2017.07.061", "pmid": "28711620", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2018-10-22T11:16:38.805Z", "modified": "2025-10-17T13:03:59.260Z"}, {"entity": "publication", "iuid": "bab8d5625407431186a5d494ec9f43b3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bab8d5625407431186a5d494ec9f43b3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bab8d5625407431186a5d494ec9f43b3"}}, "title": "Diffusion in Ionic Liquid\u2013Cellulose Solutions during Coagulation in Water: Mass Transport and Coagulation Rate Measurements", "authors": [{"family": "Hedlund", "given": "Artur", "initials": "A", "orcid": "0000-0002-6498-7022", "researcher": {"href": "https://publications.scilifelab.se/researcher/e4d7f8b4fcc2420083d60c38b39e03fc.json"}}, {"family": "K\u00f6hnke", "given": "Tobias", "initials": "T", "orcid": "0000-0003-1259-6414", "researcher": {"href": "https://publications.scilifelab.se/researcher/e3c2736c99494b3abe3373e03bfa8c62.json"}}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2017-11-14", "journal": {"volume": "50", "issn": "0024-9297", "issue": "21", "pages": "8707-8719", "title": "Macromolecules", "issn-l": null}, "abstract": null, "doi": "10.1021/acs.macromol.7b01594", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:28.985Z", "modified": "2025-10-17T13:03:59.271Z"}, {"entity": "publication", "iuid": "f6edb416401d4e0c8654c1e81fba413e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f6edb416401d4e0c8654c1e81fba413e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f6edb416401d4e0c8654c1e81fba413e"}}, "title": "Microbial mineralization of cellulose in frozen soils.", "authors": [{"family": "Segura", "given": "Javier H", "initials": "JH"}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}, {"family": "Haei", "given": "Mahsa", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Mikkola", "given": "Jyri-Pekka", "initials": "JP"}, {"family": "Gr\u00e4svik", "given": "John", "initials": "J"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "\u00d6quist", "given": "Mats G", "initials": "MG"}], "type": "journal article", "published": "2017-10-27", "journal": {"volume": "8", "issn": "2041-1723", "issue": "1", "pages": "1154", "title": "Nat Commun", "issn-l": "2041-1723"}, "abstract": "High-latitude soils store ~40% of the global soil carbon and experience winters of up to 6 months or more. The winter soil CO2 efflux importantly contributes to the annual CO2 budget. Microorganisms can metabolize short chain carbon compounds in frozen soils. However, soil organic matter (SOM) is dominated by biopolymers, requiring exoenzymatic hydrolysis prior to mineralization. For winter SOM decomposition to have a substantial influence on soil carbon balances it is crucial whether or not biopolymers can be metabolized in frozen soils. We added 13C-labeled cellulose to frozen (-4 \u00b0C) mesocosms of boreal forest soil and followed its decomposition. Here we show that cellulose biopolymers are hydrolyzed under frozen conditions sustaining both CO2 production and microbial growth contributing to slow, but persistent, SOM mineralization. Given the long periods with frozen soils at high latitudes these findings are essential for understanding the contribution from winter to the global carbon balance.", "doi": "10.1038/s41467-017-01230-y", "pmid": "29074961", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1038/s41467-017-01230-y"}, {"db": "pmc", "key": "PMC5658388"}, {"db": "figshare", "key": "10.6084/m9.figshare.5318932"}], "notes": [], "created": "2017-10-31T12:11:16.407Z", "modified": "2025-10-17T13:03:59.540Z"}, {"entity": "publication", "iuid": "54e7219a52504bec8636907c6fec869f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/54e7219a52504bec8636907c6fec869f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/54e7219a52504bec8636907c6fec869f"}}, "title": "Chemical Proteomics for Target Discovery of Head-to-Tail Cyclized Mini-Proteins", "authors": [{"family": "Hellinger", "given": "Roland", "initials": "R"}, {"family": "Thell", "given": "Kathrin", "initials": "K"}, {"family": "Vasileva", "given": "Mina", "initials": "M"}, {"family": "Muhammad", "given": "Taj", "initials": "T"}, {"family": "Gunasekera", "given": "Sunithi", "initials": "S"}, {"family": "K\u00fcmmel", "given": "Daniel", "initials": "D"}, {"family": "G\u00f6ransson", "given": "Ulf", "initials": "U"}, {"family": "Becker", "given": "Christian W", "initials": "CW"}, {"family": "Gruber", "given": "Christian W", "initials": "CW"}], "type": "journal-article", "published": "2017-10-11", "journal": {"volume": "5", "issn": "2296-2646", "issue": null, "pages": null, "title": "Front. Chem.", "issn-l": "2296-2646"}, "abstract": null, "doi": "10.3389/fchem.2017.00073", "pmid": "29075625", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:29.906Z", "modified": "2025-10-17T13:03:59.554Z"}, {"entity": "publication", "iuid": "66d129fdaa424216a637ee29b4d4255b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/66d129fdaa424216a637ee29b4d4255b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/66d129fdaa424216a637ee29b4d4255b"}}, "title": "N-Acylated Derivatives of Sulfamethoxazole Block Chlamydia Fatty Acid Synthesis and Interact with FabF.", "authors": [{"family": "Mojica", "given": "Sergio A", "initials": "SA"}, {"family": "Salin", "given": "Olli", "initials": "O"}, {"family": "Bastidas", "given": "Robert J", "initials": "RJ"}, {"family": "Sunduru", "given": "Naresh", "initials": "N"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Andersson", "given": "C David", "initials": "CD"}, {"family": "N\u00fa\u00f1ez-Otero", "given": "Carlos", "initials": "C"}, {"family": "Engstr\u00f6m", "given": "Patrik", "initials": "P"}, {"family": "Valdivia", "given": "Raphael H", "initials": "RH"}, {"family": "Elofsson", "given": "Mikael", "initials": "M"}, {"family": "Gylfe", "given": "\u00c5sa", "initials": "\u00c5"}], "type": "journal article", "published": "2017-10-00", "journal": {"volume": "61", "issn": "1098-6596", "issue": "10", "pages": "e00716-17", "title": "Antimicrob. Agents Chemother.", "issn-l": "0066-4804"}, "abstract": "The type II fatty acid synthesis (FASII) pathway is essential for bacterial lipid biosynthesis and continues to be a promising target for novel antibacterial compounds. Recently, it has been demonstrated that Chlamydia is capable of FASII and this pathway is indispensable for Chlamydia growth. Previously, a high-content screen with Chlamydia trachomatis-infected cells was performed, and acylated sulfonamides were identified to be potent growth inhibitors of the bacteria. C. trachomatis strains resistant to acylated sulfonamides were isolated by serial passage of a wild-type strain in the presence of low compound concentrations. Results from whole-genome sequencing of 10 isolates from two independent drug-resistant populations revealed that mutations that accumulated in fabF were predominant. Studies of the interaction between the FabF protein and small molecules showed that acylated sulfonamides directly bind to recombinant FabF in vitro and treatment of C. trachomatis-infected HeLa cells with the compounds leads to a decrease in the synthesis of Chlamydia fatty acids. This work demonstrates the importance of FASII for Chlamydia development and may lead to the development of new antimicrobials.", "doi": "10.1128/AAC.00716-17", "pmid": "28784680", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "AAC.00716-17"}, {"db": "pmc", "key": "PMC5610512"}], "notes": [], "created": "2017-10-31T12:05:28.123Z", "modified": "2025-10-17T13:03:59.574Z"}, {"entity": "publication", "iuid": "2fa8678337844af495bbed186ee7611d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2fa8678337844af495bbed186ee7611d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2fa8678337844af495bbed186ee7611d"}}, "title": "Comprehensive analysis of NMR data using advanced line shape fitting", "authors": [{"family": "Niklasson", "given": "Markus", "initials": "M"}, {"family": "Otten", "given": "Renee", "initials": "R"}, {"family": "Ahlner", "given": "Alexandra", "initials": "A"}, {"family": "Andresen", "given": "Cecilia", "initials": "C"}, {"family": "Schlagnitweit", "given": "Judith", "initials": "J"}, {"family": "Petzold", "given": "Katja", "initials": "K"}, {"family": "Lundstr\u00f6m", "given": "Patrik", "initials": "P"}], "type": "journal-article", "published": "2017-10-00", "journal": {"volume": "69", "issn": "0925-2738", "issue": "2", "pages": "93-99", "title": "J Biomol NMR", "issn-l": "0925-2738"}, "abstract": null, "doi": "10.1007/s10858-017-0141-6", "pmid": "29043470", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:27.306Z", "modified": "2025-10-17T13:03:59.584Z"}, {"entity": "publication", "iuid": "483f894a78344929b828147d37312dcd", "links": {"self": {"href": "https://publications.scilifelab.se/publication/483f894a78344929b828147d37312dcd.json"}, "display": {"href": "https://publications.scilifelab.se/publication/483f894a78344929b828147d37312dcd"}}, "title": "Metabolic profiles from two different breakfast meals characterized by 1H NMR-based metabolomics.", "authors": [{"family": "R\u00e5djurs\u00f6ga", "given": "Millie", "initials": "M"}, {"family": "Karlsson", "given": "G\u00f6ran B", "initials": "GB", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Lindqvist", "given": "Helen M", "initials": "HM"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Pinto", "given": "Rui Climaco", "initials": "RC"}, {"family": "Elleg\u00e5rd", "given": "Lars", "initials": "L"}, {"family": "Winkvist", "given": "Anna", "initials": "A"}], "type": "journal article", "published": "2017-09-15", "journal": {"volume": "231", "issn": "1873-7072", "issue": null, "pages": "267-274", "title": "Food Chem", "issn-l": "0308-8146"}, "abstract": "It is challenging to measure dietary exposure with techniques that are both accurate and applicable to free-living individuals. We performed a cross-over intervention, with 24 healthy individuals, to capture the acute metabolic response of a cereal breakfast (CB) and an egg and ham breakfast (EHB). Fasting and postprandial urine samples were analyzed using 1H nuclear magnetic resonance (NMR) spectroscopy and multivariate data analysis. Metabolic profiles were distinguished in relation to ingestion of either CB or EHB. Phosphocreatine/creatine and citrate were identified at higher concentrations after consumption of EHB. Beverage consumption (i.e., tea or coffee) could clearly be seen in the data. 2-furoylglycine and 5-hydroxymethyl-2-furoic acid - potential biomarkers for coffee consumption were identified at higher concentrations in coffee drinkers. Thus 1H NMR urine metabolomics is applicable in the characterization of acute metabolic fingerprints from meal consumption and in the identification of metabolites that may serve as potential biomarkers.", "doi": "10.1016/j.foodchem.2017.03.142", "pmid": "28450006", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0308-8146(17)30539-3"}], "notes": [], "created": "2017-11-03T10:46:28.345Z", "modified": "2025-10-17T13:03:59.595Z"}, {"entity": "publication", "iuid": "d191900a13564a93919851f2d6c7594d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d191900a13564a93919851f2d6c7594d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d191900a13564a93919851f2d6c7594d"}}, "title": "Measurement of protein backbone 13CO and 15N relaxation dispersion at high resolution", "authors": [{"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Ahlner", "given": "Alexandra", "initials": "A"}, {"family": "Lundstr\u00f6m", "given": "Patrik", "initials": "P"}, {"family": "Orekhov", "given": "Vladislav Y", "initials": "VY"}], "type": "journal-article", "published": "2017-09-00", "journal": {"volume": "69", "issn": "0925-2738", "issue": "1", "pages": "1-12", "title": "J Biomol NMR", "issn-l": "0925-2738"}, "abstract": null, "doi": "10.1007/s10858-017-0127-4", "pmid": "28864905", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T10:36:16.579Z", "modified": "2025-10-17T13:03:59.606Z"}, {"entity": "publication", "iuid": "e4fc28f2c5c74d039c4451ab145fb784", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e4fc28f2c5c74d039c4451ab145fb784.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e4fc28f2c5c74d039c4451ab145fb784"}}, "title": "Switchable ionic liquids enable efficient nanofibrillation of wood pulp", "authors": [{"family": "Berglund", "given": "Linn", "initials": "L"}, {"family": "Anugwom", "given": "Ikenna", "initials": "I"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Aitom\u00e4ki", "given": "Yvonne", "initials": "Y"}, {"family": "Mikkola", "given": "Jyri Pekka", "initials": "JP"}, {"family": "Oksman", "given": "Kristiina", "initials": "K", "orcid": "0000-0003-4762-2854", "researcher": {"href": "https://publications.scilifelab.se/researcher/e82a38d99dd749079c031353ac2f4182.json"}}], "type": "journal-article", "published": "2017-08-00", "journal": {"volume": "24", "issn": "0969-0239", "issue": "8", "pages": "3265-3279", "title": "Cellulose", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-017-1354-2", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:05:28.949Z", "modified": "2025-10-17T13:03:59.617Z"}, {"entity": "publication", "iuid": "ea1597d1311c489880b8fff89b458a5f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ea1597d1311c489880b8fff89b458a5f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ea1597d1311c489880b8fff89b458a5f"}}, "title": "Solution NMR structure of the TRIM21 B-box2 and identification of residues involved in its interaction with the RING domain", "authors": [{"family": "Wallenhammar", "given": "Am\u00e9lie", "initials": "A"}, {"family": "Anandapadamanaban", "given": "Madhanagopal", "initials": "M"}, {"family": "Lemak", "given": "Alexander", "initials": "A"}, {"family": "Mirabello", "given": "Claudio", "initials": "C"}, {"family": "Lundstr\u00f6m", "given": "Patrik", "initials": "P"}, {"family": "Wallner", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "Sunnerhagen", "given": "Maria", "initials": "M"}], "type": "journal-article", "published": "2017-07-28", "journal": {"volume": "12", "issn": "1932-6203", "issue": "7", "pages": "e0181551", "title": "PLoS ONE", "issn-l": "1932-6203"}, "abstract": null, "doi": "10.1371/journal.pone.0181551", "pmid": "28753623", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "PDB", "description": "NMR protein structure", "key": "5JPX"}, {"db": "Biological Magnetic Resonance Data Bank", "description": "1H, 15N and 13C resonance assignment", "key": "30075"}], "notes": [], "created": "2017-11-03T16:46:07.337Z", "modified": "2025-10-17T13:03:59.654Z"}, {"entity": "publication", "iuid": "7744ce583f08458c9b5c9c8dea19b02d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7744ce583f08458c9b5c9c8dea19b02d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7744ce583f08458c9b5c9c8dea19b02d"}}, "title": "Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp. teitensis", "authors": [{"family": "Deyou", "given": "Tsegaye", "initials": "T"}, {"family": "Marco", "given": "Makungu", "initials": "M"}, {"family": "Heydenreich", "given": "Matthias", "initials": "M"}, {"family": "Pan", "given": "Fangfang", "initials": "F"}, {"family": "Gruhonjic", "given": "Amra", "initials": "A"}, {"family": "Fitzpatrick", "given": "Paul A", "initials": "PA"}, {"family": "Koch", "given": "Andreas", "initials": "A"}, {"family": "Derese", "given": "Solomon", "initials": "S"}, {"family": "Pelletier", "given": "Jerry", "initials": "J"}, {"family": "Rissanen", "given": "Kari", "initials": "K"}, {"family": "Yenesew", "given": "Abiy", "initials": "A"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal-article", "published": "2017-07-28", "journal": {"volume": "80", "issn": "1520-6025", "issue": "7", "pages": "2060-2066", "title": "J. Nat. Prod.", "issn-l": "0163-3864"}, "abstract": null, "doi": "10.1021/acs.jnatprod.7b00255", "pmid": "28665590", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:03.744Z", "modified": "2025-10-17T13:03:59.666Z"}, {"entity": "publication", "iuid": "9a4725f904ef40cc9b59e855208cec4d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9a4725f904ef40cc9b59e855208cec4d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9a4725f904ef40cc9b59e855208cec4d"}}, "title": "Biophysical characterization of the calmodulin-like domain of Plasmodium falciparum calcium dependent protein kinase 3", "authors": [{"family": "Andresen", "given": "Cecilia", "initials": "C"}, {"family": "Niklasson", "given": "Markus", "initials": "M"}, {"family": "Cassman Ekl\u00f6f", "given": "Sofie", "initials": "S"}, {"family": "Wallner", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "Lundstr\u00f6m", "given": "Patrik", "initials": "P"}], "type": "journal-article", "published": "2017-07-26", "journal": {"volume": "12", "issn": "1932-6203", "issue": "7", "pages": "e0181721", "title": "PLoS ONE", "issn-l": "1932-6203"}, "abstract": null, "doi": "10.1371/journal.pone.0181721", "pmid": "28746405", "labels": {"Protein Science Facility (PSF)": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-10-23T06:36:29.890Z", "modified": "2025-10-17T13:03:59.677Z"}, {"entity": "publication", "iuid": "fab4dc02905244e1b74ac43991c94aef", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fab4dc02905244e1b74ac43991c94aef.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fab4dc02905244e1b74ac43991c94aef"}}, "title": "About structural changes of lignin during kraft cooking and the kinetics of delignification", "authors": [{"family": "Mattsson", "given": "Cecilia", "initials": "C"}, {"family": "Hasani", "given": "Merima", "initials": "M"}, {"family": "Dang", "given": "Binh", "initials": "B"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2017-07-26", "journal": {"volume": "71", "issn": "1437-434X", "issue": "7-8", "pages": "545-553", "title": "Holzforschung", "issn-l": null}, "abstract": null, "doi": "10.1515/hf-2016-0190", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T10:46:27.639Z", "modified": "2025-10-17T13:03:59.688Z"}, {"entity": "publication", "iuid": "3b1e943157da4156b2c0640f2a2c3e1a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/3b1e943157da4156b2c0640f2a2c3e1a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/3b1e943157da4156b2c0640f2a2c3e1a"}}, "title": "Prediction and modeling of pre-analytical sampling errors as a strategy to improve plasma NMR metabolomics data", "authors": [{"family": "Brunius", "given": "Carl", "initials": "C"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Malmodin", "given": "Daniel", "initials": "D"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Andersson", "given": "Lars I", "initials": "LI"}, {"family": "Tybring", "given": "Gunnel", "initials": "G"}, {"family": "Landberg", "given": "Rikard", "initials": "R"}], "type": "journal-article", "published": "2017-07-14", "journal": {"volume": null, "issn": "1367-4811", "issue": null, "pages": null, "title": "Bioinformatics", "issn-l": "1367-4803"}, "abstract": null, "doi": "10.1093/bioinformatics/btx442", "pmid": "29036400", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-11-03T20:42:49.944Z", "modified": "2025-10-17T13:03:59.697Z"}, {"entity": "publication", "iuid": "d02a556562e44a34b6ef847d62486f9a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d02a556562e44a34b6ef847d62486f9a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d02a556562e44a34b6ef847d62486f9a"}}, "title": "Lipid Driven Nanodomains in Giant Lipid Vesicles are Fluid and Disordered.", "authors": [{"family": "Koukalov\u00e1", "given": "Alena", "initials": "A"}, {"family": "Amaro", "given": "Mariana", "initials": "M", "orcid": "0000-0002-4868-227X", "researcher": {"href": "https://publications.scilifelab.se/researcher/3b32679d78144a5b89cee7fecc2f0271.json"}}, {"family": "Aydogan", "given": "Gokcan", "initials": "G"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}, {"family": "Williamson", "given": "Philip T F", "initials": "PTF", "orcid": "0000-0002-0231-8640", "researcher": {"href": "https://publications.scilifelab.se/researcher/034a75ccf4884c4ba4b2f9962734d693.json"}}, {"family": "Mikhalyov", "given": "Ilya", "initials": "I"}, {"family": "Hof", "given": "Martin", "initials": "M", "orcid": "0000-0003-2884-3037", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ee7e14809ee4a579220428faa1cb058.json"}}, {"family": "\u0160achl", "given": "Radek", "initials": "R"}], "type": "journal article", "published": "2017-07-14", "journal": {"volume": "7", "issn": "2045-2322", "issue": "1", "pages": "5460", "title": "Sci Rep", "issn-l": "2045-2322"}, "abstract": "It is a fundamental question in cell biology and biophysics whether sphingomyelin (SM)- and cholesterol (Chol)- driven nanodomains exist in living cells and in model membranes. Biophysical studies on model membranes revealed SM and Chol driven micrometer-sized liquid-ordered domains. Although the existence of such microdomains has not been proven for the plasma membrane, such lipid mixtures have been often used as a model system for 'rafts'. On the other hand, recent super resolution and single molecule results indicate that the plasma membrane might organize into nanocompartments. However, due to the limited resolution of those techniques their unambiguous characterization is still missing. In this work, a novel combination of F\u00f6rster resonance energy transfer and Monte Carlo simulations (MC-FRET) identifies directly 10 nm large nanodomains in liquid-disordered model membranes composed of lipid mixtures containing SM and Chol. Combining MC-FRET with solid-state wide-line and high resolution magic angle spinning NMR as well as with fluorescence correlation spectroscopy we demonstrate that these nanodomains containing hundreds of lipid molecules are fluid and disordered. In terms of their size, fluidity, order and lifetime these nanodomains may represent a relevant model system for cellular membranes and are closely related to nanocompartments suggested to exist in cellular membranes.", "doi": "10.1038/s41598-017-05539-y", "pmid": "28710349", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1038/s41598-017-05539-y"}, {"db": "pmc", "key": "PMC5511215"}], "notes": [], "created": "2017-11-02T17:26:50.120Z", "modified": "2025-10-17T13:03:59.712Z"}, {"entity": "publication", "iuid": "e2b8720b84934d35b88c22094e92af4f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e2b8720b84934d35b88c22094e92af4f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e2b8720b84934d35b88c22094e92af4f"}}, "title": "Halogen Bonding: A Powerful Tool for Modulation of Peptide Conformation", "authors": [{"family": "Danelius", "given": "Emma", "initials": "E"}, {"family": "Andersson", "given": "Hanna", "initials": "H"}, {"family": "Jarvoll", "given": "Patrik", "initials": "P"}, {"family": "Lood", "given": "Kajsa", "initials": "K"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal-article", "published": "2017-06-27", "journal": {"volume": "56", "issn": "1520-4995", "issue": "25", "pages": "3265-3272", "title": "Biochemistry", "issn-l": "0006-2960"}, "abstract": null, "doi": "10.1021/acs.biochem.7b00429", "pmid": "28581720", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:04.100Z", "modified": "2025-10-17T13:03:59.743Z"}, {"entity": "publication", "iuid": "ca1109f2f30146e3a210e2f88f61853d", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ca1109f2f30146e3a210e2f88f61853d.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ca1109f2f30146e3a210e2f88f61853d"}}, "title": "Structural basis for ligand binding to an enzyme by a conformational selection pathway.", "authors": [{"family": "Kovermann", "given": "Michael", "initials": "M"}, {"family": "Grundstr\u00f6m", "given": "Christin", "initials": "C"}, {"family": "Sauer-Eriksson", "given": "A Elisabeth", "initials": "AE"}, {"family": "Sauer", "given": "Uwe H", "initials": "UH"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal article", "published": "2017-06-13", "journal": {"volume": "114", "issn": "1091-6490", "issue": "24", "pages": "6298-6303", "title": "Proc. Natl. Acad. Sci. U.S.A.", "issn-l": "0027-8424"}, "abstract": "Proteins can bind target molecules through either induced fit or conformational selection pathways. In the conformational selection model, a protein samples a scarcely populated high-energy state that resembles a target-bound conformation. In enzymatic catalysis, such high-energy states have been identified as crucial entities for activity and the dynamic interconversion between ground states and high-energy states can constitute the rate-limiting step for catalytic turnover. The transient nature of these states has precluded direct observation of their properties. Here, we present a molecular description of a high-energy enzyme state in a conformational selection pathway by an experimental strategy centered on NMR spectroscopy, protein engineering, and X-ray crystallography. Through the introduction of a disulfide bond, we succeeded in arresting the enzyme adenylate kinase in a closed high-energy conformation that is on-pathway for catalysis. A 1.9-\u00c5 X-ray structure of the arrested enzyme in complex with a transition state analog shows that catalytic sidechains are properly aligned for catalysis. We discovered that the structural sampling of the substrate free enzyme corresponds to the complete amplitude that is associated with formation of the closed and catalytically active state. In addition, we found that the trapped high-energy state displayed improved ligand binding affinity, compared with the wild-type enzyme, demonstrating that substrate binding to the high-energy state is not occluded by steric hindrance. Finally, we show that quenching of fast time scale motions observed upon ligand binding to adenylate kinase is dominated by enzyme-substrate interactions and not by intramolecular interactions resulting from the conformational change.", "doi": "10.1073/pnas.1700919114", "pmid": "28559350", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "1700919114"}, {"db": "pmc", "key": "PMC5474765"}], "notes": [], "created": "2017-11-02T17:26:49.640Z", "modified": "2025-10-17T13:03:59.759Z"}, {"entity": "publication", "iuid": "51276bfc471541c187e4e9d9706e404a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/51276bfc471541c187e4e9d9706e404a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/51276bfc471541c187e4e9d9706e404a"}}, "title": "Metabolite quantification by NMR and LC-MS/MS reveals differences between unstimulated, stimulated, and pure parotid saliva", "authors": [{"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Gouveia-Figueira", "given": "Sandra", "initials": "S"}, {"family": "\u00d6hman", "given": "Carina", "initials": "C"}, {"family": "Lif Holgerson", "given": "Pernilla", "initials": "P"}, {"family": "Nording", "given": "Malin L", "initials": "ML"}, {"family": "\u00d6hman", "given": "Anders", "initials": "A"}], "type": "journal-article", "published": "2017-06-00", "journal": {"volume": "140", "issn": "0731-7085", "issue": null, "pages": "295-300", "title": "Journal of Pharmaceutical and Biomedical Analysis", "issn-l": null}, "abstract": null, "doi": "10.1016/j.jpba.2017.03.037", "pmid": "28380387", "labels": {"Swedish Metabolomics Centre": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:26:36.994Z", "modified": "2025-10-17T13:03:59.791Z"}, {"entity": "publication", "iuid": "9e60bfe9960242a8bcacdab4c55450c6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9e60bfe9960242a8bcacdab4c55450c6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9e60bfe9960242a8bcacdab4c55450c6"}}, "title": "Downregulation of RWA genes in hybrid aspen affects xylan acetylation and wood saccharification.", "authors": [{"family": "Pawar", "given": "Prashant Mohan-Anupama", "initials": "PM"}, {"family": "Ratke", "given": "Christine", "initials": "C"}, {"family": "Balasubramanian", "given": "Vimal K", "initials": "VK"}, {"family": "Chong", "given": "Sun-Li", "initials": "SL"}, {"family": "Gandla", "given": "Madhavi Latha", "initials": "ML"}, {"family": "Adriasola", "given": "Mathilda", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Szwaj", "given": "Klaudia", "initials": "K"}, {"family": "Derba-Maceluch", "given": "Marta", "initials": "M"}, {"family": "Gaertner", "given": "Cyril", "initials": "C"}, {"family": "Mouille", "given": "Gregory", "initials": "G"}, {"family": "Ezcurra", "given": "Ines", "initials": "I"}, {"family": "Tenkanen", "given": "Maija", "initials": "M"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ", "orcid": "0000-0001-6817-1031", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9bf45f4790e4360b19ec021469cfad2.json"}}], "type": "journal article", "published": "2017-06-00", "journal": {"volume": "214", "issn": "1469-8137", "issue": "4", "pages": "1491-1505", "title": "New Phytol.", "issn-l": "0028-646X"}, "abstract": "High acetylation of angiosperm wood hinders its conversion to sugars by glycoside hydrolases, subsequent ethanol fermentation and (hence) its use for biofuel production. We studied the REDUCED WALL ACETYLATION (RWA) gene family of the hardwood model Populus to evaluate its potential for improving saccharification. The family has two clades, AB and CD, containing two genes each. All four genes are expressed in developing wood but only RWA-A and -B are activated by master switches of the secondary cell wall PtNST1 and PtMYB21. Histochemical analysis of promoter::GUS lines in hybrid aspen (Populus tremula \u00d7 tremuloides) showed activation of RWA-A and -B promoters in the secondary wall formation zone, while RWA-C and -D promoter activity was diffuse. Ectopic downregulation of either clade reduced wood xylan and xyloglucan acetylation. Suppressing both clades simultaneously using the wood-specific promoter reduced wood acetylation by 25% and decreased acetylation at position 2 of Xylp in the dimethyl sulfoxide-extracted xylan. This did not affect plant growth but decreased xylose and increased glucose contents in the noncellulosic monosaccharide fraction, and increased glucose and xylose yields of wood enzymatic hydrolysis without pretreatment. Both RWA clades regulate wood xylan acetylation in aspen and are promising targets to improve wood saccharification.", "doi": "10.1111/nph.14489", "pmid": "28257170", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:00:51.700Z", "modified": "2025-10-17T13:03:59.803Z"}, {"entity": "publication", "iuid": "89512b7b68e84197bca3b4ea0e9ddfae", "links": {"self": {"href": "https://publications.scilifelab.se/publication/89512b7b68e84197bca3b4ea0e9ddfae.json"}, "display": {"href": "https://publications.scilifelab.se/publication/89512b7b68e84197bca3b4ea0e9ddfae"}}, "title": "Chemisorption of air CO2 on cellulose: an overlooked feature of the cellulose/NaOH(aq) dissolution system", "authors": [{"family": "Gunnarsson", "given": "Maria", "initials": "M"}, {"family": "Theliander", "given": "Hans", "initials": "H"}, {"family": "Hasani", "given": "Merima", "initials": "M"}], "type": "journal-article", "published": "2017-06-00", "journal": {"volume": "24", "issn": "0969-0239", "issue": "6", "pages": "2427-2436", "title": "Cellulose", "issn-l": null}, "abstract": null, "doi": "10.1007/s10570-017-1288-8", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:06.000Z", "modified": "2025-10-17T13:03:59.834Z"}, {"entity": "publication", "iuid": "64b356ba093a4bf180f042a619c896a0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/64b356ba093a4bf180f042a619c896a0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/64b356ba093a4bf180f042a619c896a0"}}, "title": "High-affinity recognition of the human C-reactive protein independent of phosphocholine.", "authors": [{"family": "Yang", "given": "Jie", "initials": "J"}, {"family": "Gustavsson", "given": "Anna-Lena", "initials": "AL", "orcid": "0000-0003-4332-2336", "researcher": {"href": "https://publications.scilifelab.se/researcher/6b014ef7ea0d461b8e2ddb87506b1252.json"}}, {"family": "Haraldsson", "given": "Martin", "initials": "M"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Norberg", "given": "Thomas", "initials": "T", "orcid": "0000-0002-0675-7675", "researcher": {"href": "https://publications.scilifelab.se/researcher/a85dcf5837e641a4a844401b54dae2d9.json"}}, {"family": "Baltzer", "given": "Lars", "initials": "L", "orcid": "0000-0001-5807-2726", "researcher": {"href": "https://publications.scilifelab.se/researcher/ca711c9ac6fd43e4baf6e95886c85774.json"}}], "type": "journal article", "published": "2017-05-31", "journal": {"volume": "15", "issn": "1477-0539", "issue": "21", "pages": "4644-4654", "title": "Org. Biomol. Chem.", "issn-l": "1477-0520"}, "abstract": "A high-affinity polypeptide conjugate 4-C25L22-DQ, has been developed for the molecular recognition of the human C-reactive protein, CRP, a well-known inflammation biomarker. CRP is one of the most frequently quantified targets in diagnostic applications and a target in drug development. With the exception of antibodies, most molecular constructs take advantage of the known affinity for CRP of phosphocholine that depends on Ca2+ for its ability to bind. 4-C25L22-DQ which is unrelated to phosphocholine binds in the absence of Ca2+ with a dissociation constant of 760 nM, an order of magnitude lower than that of phosphocholine, the KD of which is 5 \u03bcM. The small organic molecule 2-oxo-1,2-dihydroquinoline-8-carboxylic acid (DQ) was designed based on the structural similarities between three hits from a set of compounds selected from a building block collection and evaluated with regards to affinity for CRP by NMR spectroscopy. 4-C25L22-DQ was shown in a competition experiment to bind CRP three orders of magnitude more strongly than DQ itself, and in a pull-down experiment 4-C25L22-DQ was shown to extract CRP from human serum. The development of a robust and phosphocholine-independent recognition element provides unprecedented opportunities in bioanalytical applications in vivo and in vitro under conditions where the concentration of Ca2+ ions is low, or where Ca2+ binding agents such as EDTA or heparin are needed to prevent blood coagulation. The identification from a compound library of a small organic molecule and its conjugation to a small set of polypeptides, none of which were previously known to bind CRP, illustrates a convenient and general route to selective high-affinity binders for proteins with dissociation constants in the \u03bcM to nM range for which no small molecule ligands are known.", "doi": "10.1039/c7ob00684e", "pmid": "28513744", "labels": {"Swedish NMR Centre": "Service", "Chemical Biology Consortium Sweden": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-20T15:12:12.567Z", "modified": "2025-10-17T13:04:29.262Z"}, {"entity": "publication", "iuid": "13dd6b3f7ca945c8a989fb4ceacb6b35", "links": {"self": {"href": "https://publications.scilifelab.se/publication/13dd6b3f7ca945c8a989fb4ceacb6b35.json"}, "display": {"href": "https://publications.scilifelab.se/publication/13dd6b3f7ca945c8a989fb4ceacb6b35"}}, "title": "Apoptotic Bax at Oxidatively Stressed Mitochondrial Membranes: Lipid Dynamics and Permeabilization.", "authors": [{"family": "Dingeldein", "given": "Artur Peter G\u00fcnther", "initials": "APG"}, {"family": "Pokorn\u00e1", "given": "\u0160\u00e1rka", "initials": "\u0160"}, {"family": "Lidman", "given": "Martin", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "\u0160achl", "given": "Radek", "initials": "R"}, {"family": "Hof", "given": "Martin", "initials": "M"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal article", "published": "2017-05-23", "journal": {"volume": "112", "issn": "1542-0086", "issue": "10", "pages": "2147-2158", "title": "Biophysical Journal", "issn-l": "0006-3495"}, "abstract": "Mitochondria are crucial compartments of eukaryotic cells because they function as the cellular power plant and play a central role in the early stages of programmed cell death (apoptosis). To avoid undesired cell death, this apoptotic pathway is tightly regulated by members of the Bcl-2 protein family, which interact on the external surface of the mitochondria, i.e., the mitochondrial outer membrane (MOM), and modulate its permeability to apoptotic factors, controlling their release into the cytosol. A growing body of evidence suggests that the MOM lipids play active roles in this permeabilization process. In particular, oxidized phospholipids (OxPls) formed under intracellular stress seem to directly induce apoptotic activity at the MOM. Here we show that the process of MOM pore formation is sensitive to the type of OxPls species that are generated. We created MOM-mimicking liposome systems, which resemble the cellular situation before apoptosis and upon triggering of oxidative stress conditions. These vesicles were studied using 31P solid-state magic-angle-spinning nuclear magnetic resonance spectroscopy and differential scanning calorimetry, together with dye leakage assays. Direct polarization and cross-polarization nuclear magnetic resonance experiments enabled us to probe the heterogeneity of these membranes and their associated molecular dynamics. The addition of apoptotic Bax protein to OxPls-containing vesicles drastically changed the membranes' dynamic behavior, almost completely negating the previously observed effect of temperature on the lipids' molecular dynamics and inducing an ordering effect that led to more cooperative membrane melting. Our results support the hypothesis that the mitochondrion-specific lipid cardiolipin functions as a first contact site for Bax during its translocation to the MOM in the onset of apoptosis. In addition, dye leakage assays revealed that different OxPls species in the MOM-mimicking vesicles can have opposing effects on Bax pore formation.", "doi": "10.1016/j.bpj.2017.04.019", "pmid": "28538152", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0006-3495(17)30435-6"}, {"db": "pmc", "key": "PMC5444002"}], "notes": [], "created": "2017-10-31T12:11:16.758Z", "modified": "2025-10-17T13:03:59.857Z"}, {"entity": "publication", "iuid": "c380b6d52d4c4864a440da08d6b90b4a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c380b6d52d4c4864a440da08d6b90b4a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c380b6d52d4c4864a440da08d6b90b4a"}}, "title": "The effect of temperature and substrate quality on the carbon use efficiency of saprotrophic decomposition", "authors": [{"family": "\u00d6quist", "given": "Mats G", "initials": "MG"}, {"family": "Erhagen", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "Haei", "given": "Mahsa", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Ilstedt", "given": "Ulrik", "initials": "U"}, {"family": "Schleucher", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Nilsson", "given": "Mats B", "initials": "MB"}], "type": "journal-article", "published": "2017-05-00", "journal": {"volume": "414", "issn": "0032-079X", "issue": "1-2", "pages": "113-125", "title": "Plant Soil", "issn-l": null}, "abstract": null, "doi": "10.1007/s11104-016-3104-x", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:11:17.219Z", "modified": "2025-10-17T13:03:59.868Z"}, {"entity": "publication", "iuid": "f79c9da07aed47b2804036d638253d45", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f79c9da07aed47b2804036d638253d45.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f79c9da07aed47b2804036d638253d45"}}, "title": "Brodie vs Hummers graphite oxides for preparation of multi-layered materials", "authors": [{"family": "Talyzin", "given": "Alexandr V", "initials": "AV", "orcid": "0000-0002-3320-8487", "researcher": {"href": "https://publications.scilifelab.se/researcher/88fd0ac58d1940cab006fa22599720ba.json"}}, {"family": "Mercier", "given": "Guillaume", "initials": "G"}, {"family": "Klechikov", "given": "Alexey", "initials": "A"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Johnels", "given": "Dan", "initials": "D"}, {"family": "Wei", "given": "Di", "initials": "D"}, {"family": "Cotton", "given": "Darryl", "initials": "D"}, {"family": "Opitz", "given": "Andreas", "initials": "A"}, {"family": "Moons", "given": "Ellen", "initials": "E"}], "type": "journal-article", "published": "2017-05-00", "journal": {"volume": "115", "issn": "0008-6223", "issue": null, "pages": "430-440", "title": "Carbon", "issn-l": null}, "abstract": null, "doi": "10.1016/j.carbon.2016.12.097", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:00:51.213Z", "modified": "2025-10-17T13:03:59.886Z"}, {"entity": "publication", "iuid": "0fc10e2a8e984be2a2db97949bcb3821", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0fc10e2a8e984be2a2db97949bcb3821.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0fc10e2a8e984be2a2db97949bcb3821"}}, "title": "In muro deacetylation of xylan affects lignin properties and improves saccharification of aspen wood.", "authors": [{"family": "Pawar", "given": "Prashant Mohan-Anupama", "initials": "PM"}, {"family": "Derba-Maceluch", "given": "Marta", "initials": "M"}, {"family": "Chong", "given": "Sun-Li", "initials": "SL"}, {"family": "Gandla", "given": "Madhavi Latha", "initials": "ML"}, {"family": "Bashar", "given": "Shamrat Shafiul", "initials": "SS"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Ahvenainen", "given": "Patrik", "initials": "P"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "\u00d6zparpucu", "given": "Merve", "initials": "M"}, {"family": "R\u00fcggeberg", "given": "Markus", "initials": "M"}, {"family": "Serimaa", "given": "Ritva", "initials": "R"}, {"family": "Lawoko", "given": "Martin", "initials": "M"}, {"family": "Tenkanen", "given": "Maija", "initials": "M"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}, {"family": "Mellerowicz", "given": "Ewa J", "initials": "EJ", "orcid": "0000-0001-6817-1031", "researcher": {"href": "https://publications.scilifelab.se/researcher/a9bf45f4790e4360b19ec021469cfad2.json"}}], "type": "journal article", "published": "2017-04-20", "journal": {"volume": "10", "issn": "1754-6834", "issue": "1", "pages": "98", "title": "Biotechnol Biofuels", "issn-l": "1754-6834"}, "abstract": "Lignocellulose from fast growing hardwood species is a preferred source of polysaccharides for advanced biofuels and \"green\" chemicals. However, the extensive acetylation of hardwood xylan hinders lignocellulose saccharification by obstructing enzymatic xylan hydrolysis and causing inhibitory acetic acid concentrations during microbial sugar fermentation. To optimize lignocellulose for cost-effective saccharification and biofuel production, an acetyl xylan esterase AnAXE1 from Aspergillus niger was introduced into aspen and targeted to cell walls.\n\nAnAXE1-expressing plants exhibited reduced xylan acetylation and grew normally. Without pretreatment, their lignocellulose yielded over 25% more glucose per unit mass of wood (dry weight) than wild-type plants. Glucose yields were less improved (+7%) after acid pretreatment, which hydrolyses xylan. The results indicate that AnAXE1 expression also reduced the molecular weight of xylan, and xylan-lignin complexes and/or lignin co-extracted with xylan, increased cellulose crystallinity, altered the lignin composition, reducing its syringyl to guaiacyl ratio, and increased lignin solubility in dioxane and hot water. Lignin-associated carbohydrates became enriched in xylose residues, indicating a higher content of xylo-oligosaccharides.\n\nThis work revealed several changes in plant cell walls caused by deacetylation of xylan. We propose that deacetylated xylan is partially hydrolyzed in the cell walls, liberating xylo-oligosaccharides and their associated lignin oligomers from the cell wall network. Deacetylating xylan thus not only increases its susceptibility to hydrolytic enzymes during saccharification but also changes the cell wall architecture, increasing the extractability of lignin and xylan and facilitating saccharification.", "doi": "10.1186/s13068-017-0782-4", "pmid": "28428822", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "782"}, {"db": "pmc", "key": "PMC5397736"}], "notes": [], "created": "2017-10-31T12:05:27.764Z", "modified": "2025-10-17T13:03:59.901Z"}, {"entity": "publication", "iuid": "d842cb7efe394cd3bba52313dcaffca6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d842cb7efe394cd3bba52313dcaffca6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d842cb7efe394cd3bba52313dcaffca6"}}, "title": "Synthesis and characterization of poly-3-((2,5-hydroquinone)vinyl)-1H-pyrrole: investigation on backbone/pendant interactions in a conducting redox polymer.", "authors": [{"family": "Huang", "given": "Hao", "initials": "H"}, {"family": "Karlsson", "given": "Christoffer", "initials": "C"}, {"family": "Str\u00f8mme", "given": "Maria", "initials": "M"}, {"family": "Gogoll", "given": "Adolf", "initials": "A"}, {"family": "Sj\u00f6din", "given": "Martin", "initials": "M"}], "type": "journal article", "published": "2017-04-19", "journal": {"volume": "19", "issn": "1463-9084", "issue": "16", "pages": "10427-10435", "title": "Phys Chem Chem Phys", "issn-l": "1463-9076"}, "abstract": "We herein report the synthesis and electrochemical characterization of poly-3-((2,5-hydroquinone)vinyl)-1H-pyrrole, consisting of a polypyrrole backbone derivatized at the beta position by a vinyl-hydroquinone pendant group. The structure of the polymer was characterized by solid state NMR spectroscopy. The interactions between the polypyrrole backbone and the oxidized quinone or reduced hydroquinone pendant groups are probed by several in situ methods. In situ attenuated total reflectance-Fourier transform infrared spectroscopy shows a spectroscopic response from both the doping of the polymer backbone and the redox activity of the pendant groups. Using an in situ Electrochemical Quartz Crystal Microbalance we reveal that the polymer doping is unaffected by the pendant group redox chemistry, as opposed to previous reports. Despite the continuous doping the electrochemical conversion from the hydroquinone state to the quinone state results in a significant conductance drop, as observed by in situ conductivity measurements using an Interdigitated Array electrode set-up. Twisting of the conducting polymer backbone as a result of a decreased separation between pendant groups due to \u03c0-\u03c0 stacking in the oxidized state is suggested as the cause of this conductance drop.", "doi": "10.1039/c6cp08736a", "pmid": "28379225", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:04.800Z", "modified": "2025-10-17T13:03:59.919Z"}, {"entity": "publication", "iuid": "ba007b2d5ca14d3984538e92b244bfa6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ba007b2d5ca14d3984538e92b244bfa6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ba007b2d5ca14d3984538e92b244bfa6"}}, "title": "Identification and quantification of even and odd chained 5-n alkylresorcinols, branched chain-alkylresorcinols and methylalkylresorcinols in Quinoa (Chenopodium quinoa).", "authors": [{"family": "Ross", "given": "Alastair B", "initials": "AB"}, {"family": "Svelander", "given": "Cecilia", "initials": "C"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Savolainen", "given": "Otto I", "initials": "OI"}], "type": "journal article", "published": "2017-04-01", "journal": {"volume": "220", "issn": "1873-7072", "issue": null, "pages": "344-351", "title": "Food Chem", "issn-l": "0308-8146"}, "abstract": "Quinoa is a pseudocereal grown in the Andean region of South America that is of increasing interest worldwide as an alternative staple food. We have detected a complex mixture of both odd- and even-alkyl chain alkylresorcinols (AR), branched-chain alkylresorcinols (bcAR) and methylalkylresorcinols (mAR) in ethyl acetate extracts of quinoa. We quantified the content of AR in 17 commercial samples of quinoa, and found that the mean\u00b1SD content of AR was 58\u00b116\u03bcg/g, bcAR was 182\u00b152\u03bcg/g, and mAR was 136\u00b140\u03bcg/g. AR from quinoa could also be detected in plasma after eating quinoa, indicating that some of these unique AR could be used as biomarkers of quinoa intake in humans. Further work is required to understand the role of these ARs in the quinoa plant and whether any of the novel ARs may be of particular interest in human nutrition.", "doi": "10.1016/j.foodchem.2016.10.020", "pmid": "27855910", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0308-8146(16)31637-5"}], "notes": [], "created": "2017-05-03T13:02:48.593Z", "modified": "2025-10-17T13:03:59.940Z"}, {"entity": "publication", "iuid": "1576c2ab0a0b437b901c47aed34c1475", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1576c2ab0a0b437b901c47aed34c1475.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1576c2ab0a0b437b901c47aed34c1475"}}, "title": "Porosity investigation of yttria-stabilized zirconia topcoats using NMR cryoporometry", "authors": [{"family": "Ekberg", "given": "Johanna", "initials": "J", "orcid": "0000-0001-9572-1780", "researcher": {"href": "https://publications.scilifelab.se/researcher/7ce9ca9900fa40d5bb11971b06ff1db2.json"}}, {"family": "Nordstierna", "given": "Lars", "initials": "L"}, {"family": "Klement", "given": "Uta", "initials": "U", "orcid": "0000-0002-8945-3799", "researcher": {"href": "https://publications.scilifelab.se/researcher/e37ab9d01d334c049d2ed7d3042734e1.json"}}], "type": "journal-article", "published": "2017-04-00", "journal": {"volume": "315", "issn": "0257-8972", "issue": null, "pages": "468-474", "title": "Surface and Coatings Technology", "issn-l": null}, "abstract": null, "doi": "10.1016/j.surfcoat.2017.02.067", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:04.892Z", "modified": "2025-10-17T13:03:59.952Z"}, {"entity": "publication", "iuid": "4e3c7f59473c4977898194697572f4d2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4e3c7f59473c4977898194697572f4d2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4e3c7f59473c4977898194697572f4d2"}}, "title": "Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar \u03b2-Hairpins", "authors": [{"family": "Andersson", "given": "Hanna", "initials": "H"}, {"family": "Danelius", "given": "Emma", "initials": "E"}, {"family": "Jarvoll", "given": "Patrik", "initials": "P"}, {"family": "Niebling", "given": "Stephan", "initials": "S"}, {"family": "Hughes", "given": "Ashley J", "initials": "AJ"}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S"}, {"family": "Brath", "given": "Ulrika", "initials": "U"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal-article", "published": "2017-02-28", "journal": {"volume": "2", "issn": "2470-1343", "issue": "2", "pages": "508-516", "title": "ACS Omega", "issn-l": "2470-1343"}, "abstract": null, "doi": "10.1021/acsomega.6b00484", "pmid": "28261689", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T10:46:28.687Z", "modified": "2025-10-17T13:03:59.962Z"}, {"entity": "publication", "iuid": "8a7781e0bd8f4bb08cfb479a681554c1", "links": {"self": {"href": "https://publications.scilifelab.se/publication/8a7781e0bd8f4bb08cfb479a681554c1.json"}, "display": {"href": "https://publications.scilifelab.se/publication/8a7781e0bd8f4bb08cfb479a681554c1"}}, "title": "Flavonoids fromErythrina schliebenii", "authors": [{"family": "Nyandoro", "given": "Stephen S", "initials": "SS"}, {"family": "Munissi", "given": "Joan J E", "initials": "JJE"}, {"family": "Kombo", "given": "Msim", "initials": "M"}, {"family": "Mgina", "given": "Clarence A", "initials": "CA"}, {"family": "Pan", "given": "Fangfang", "initials": "F"}, {"family": "Gruhonjic", "given": "Amra", "initials": "A"}, {"family": "Fitzpatrick", "given": "Paul", "initials": "P"}, {"family": "Lu", "given": "Yu", "initials": "Y"}, {"family": "Wang", "given": "Bin", "initials": "B"}, {"family": "Rissanen", "given": "Kari", "initials": "K"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal-article", "published": "2017-02-24", "journal": {"volume": "80", "issn": "1520-6025", "issue": "2", "pages": "377-383", "title": "J. Nat. Prod.", "issn-l": "0163-3864"}, "abstract": null, "doi": "10.1021/acs.jnatprod.6b00839", "pmid": "28112509", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:06.058Z", "modified": "2025-10-17T13:03:59.973Z"}, {"entity": "publication", "iuid": "2499bc475aae42a59bcc144af936e76f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2499bc475aae42a59bcc144af936e76f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2499bc475aae42a59bcc144af936e76f"}}, "title": "Characterization of the Ruler Protein Interaction Interface on the Substrate Specificity Switch Protein in the Yersinia Type III Secretion System.", "authors": [{"family": "Ho", "given": "Oanh", "initials": "O"}, {"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Edgren", "given": "Tomas", "initials": "T"}, {"family": "Wolf-Watz", "given": "Hans", "initials": "H"}, {"family": "Login", "given": "Fr\u00e9d\u00e9ric H", "initials": "FH"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal article", "published": "2017-02-24", "journal": {"volume": "292", "issn": "1083-351X", "issue": "8", "pages": "3299-3311", "title": "J. Biol. Chem.", "issn-l": "0021-9258"}, "abstract": "Many pathogenic Gram-negative bacteria use the type III secretion system (T3SS) to deliver effector proteins into eukaryotic host cells. In Yersinia, the switch to secretion of effector proteins is induced first after intimate contact between the bacterium and its eukaryotic target cell has been established, and the T3SS proteins YscP and YscU play a central role in this process. Here we identify the molecular details of the YscP binding site on YscU by means of nuclear magnetic resonance (NMR) spectroscopy. The binding interface is centered on the C-terminal domain of YscU. Disrupting the YscU-YscP interaction by introducing point mutations at the interaction interface significantly reduced the secretion of effector proteins and HeLa cell cytotoxicity. Interestingly, the binding of YscP to the slowly self-cleaving YscU variant P264A conferred significant protection against autoproteolysis. The YscP-mediated inhibition of YscU autoproteolysis suggests that the cleavage event may act as a timing switch in the regulation of early versus late T3SS substrates. We also show that YscUC binds to the inner rod protein YscI with a dissociation constant (K ) of 3.8 \u03bcm and with 1:1 stoichiometry. The significant similarity among different members of the YscU, YscP, and YscI families suggests that the protein-protein interactions discussed in this study are also relevant for other T3SS-containing Gram-negative bacteria.d", "doi": "10.1074/jbc.M116.770255", "pmid": "28039361", "labels": {"Protein Science Facility (PSF)": "Service", "Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC5336164"}, {"db": "pii", "key": "S0021-9258(20)41927-1"}, {"db": "PDB", "key": "2JLI"}], "notes": [], "created": "2017-10-23T10:56:36.771Z", "modified": "2025-10-17T13:03:59.984Z"}, {"entity": "publication", "iuid": "44d5cdcaf7f74b68991bab0d20c5fac3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/44d5cdcaf7f74b68991bab0d20c5fac3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/44d5cdcaf7f74b68991bab0d20c5fac3"}}, "title": "Three Chalconoids and a Pterocarpene from the Roots of Tephrosia aequilata.", "authors": [{"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Duffy", "given": "Sandra", "initials": "S"}, {"family": "Heydenreich", "given": "Matthias", "initials": "M"}, {"family": "Muiva-Mutisya", "given": "Lois", "initials": "L"}, {"family": "Avery", "given": "Vicky M", "initials": "VM"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}, {"family": "Yenesew", "given": "Abiy", "initials": "A"}], "type": "journal article", "published": "2017-02-20", "journal": {"volume": "22", "issn": "1420-3049", "issue": "2", "pages": "318", "title": "Molecules", "issn-l": "1420-3049"}, "abstract": "In our search for new antiplasmodial agents, the CH\u2082Cl\u2082/CH\u2083OH (1:1) extract of the roots of Tephrosia aequilata was investigated, and observed to cause 100% mortality of the chloroquine-sensitive (3D7) strain of Plasmodium falciparum at a 10 mg/mL concentration. From this extract three new chalconoids, E-2',6'-dimethoxy-3',4'-(2'',2''-dimethyl)pyranoretrochalcone (1, aequichalcone A), Z-2',6'-dimethoxy-3',4'-(2'',2''-dimethyl)pyranoretrochalcone (2, aequichalcone B), 4''-ethoxy-3''-hydroxypraecansone B (3, aequichalcone C) and a new pterocarpene, 3,4:8,9-dimethylenedioxy-6a,11a-pterocarpene (4), along with seven known compounds were isolated. The purified compounds were characterized by NMR spectroscopic and mass spectrometric analyses. Compound 1 slowly converts into 2 in solution, and thus the latter may have been enriched, or formed, during the extraction and separation process. The isomeric compounds 1 and 2 were both observed in the crude extract. Some of the isolated constituents showed good to moderate antiplasmodial activity against the chloroquine-sensitive (3D7) strain of Plasmodium falciparum.", "doi": "10.3390/molecules22020318", "pmid": "28230755", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "molecules22020318"}, {"db": "pmc", "key": "PMC6155904"}], "notes": [], "created": "2017-11-03T16:52:26.802Z", "modified": "2025-10-17T13:04:00.010Z"}, {"entity": "publication", "iuid": "00c05d1d2e00402b8d42acb6b2bc70a8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/00c05d1d2e00402b8d42acb6b2bc70a8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/00c05d1d2e00402b8d42acb6b2bc70a8"}}, "title": "Correlated/non-correlated ion dynamics of charge-neutral ion couples: the origin of ionicity in ionic liquids.", "authors": [{"family": "Driver", "given": "G W", "initials": "GW"}, {"family": "Huang", "given": "Y", "initials": "Y"}, {"family": "Laaksonen", "given": "A", "initials": "A"}, {"family": "Sparrman", "given": "T", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Wang", "given": "Y-L", "initials": "YL", "orcid": "0000-0003-3393-7257", "researcher": {"href": "https://publications.scilifelab.se/researcher/20011b26fd054aceabec7b86b66c0d79.json"}}, {"family": "Westlund", "given": "P-O", "initials": "PO", "orcid": "0000-0002-9277-4534", "researcher": {"href": "https://publications.scilifelab.se/researcher/18985f1db0b64da48e7805cf918c58b3.json"}}], "type": "journal article", "published": "2017-02-15", "journal": {"volume": "19", "issn": "1463-9084", "issue": "7", "pages": "4975-4988", "title": "Phys Chem Chem Phys", "issn-l": "1463-9076"}, "abstract": "Proton/fluoride spin-lattice (T1) nuclear magnetic relaxation dispersion (NMRD) measurements of 1-butyl-3-methyl-1H-imidazolium hexafluorophosphate, [C4mim][PF6], have been carried out using high field spectrometers and a fast-field-cycling instrument at proton Larmor frequencies ranging from 10 kHz to 40 MHz, at different temperatures. The NMRD profiles are interpreted by means of a simple relaxation model based on the inter- and intra-ionic dipole-dipole relaxation mechanism. Using an atomic molecular-ion dynamic simulation at 323 K the relevant spin dipole-dipole (DD) correlation functions are calculated. The results indicate that the NMRD profiles can be rationalized using intra- and inter-ionic spin DD interactions, however, anions are mainly modulated by ionic reorientation because of temporary correlations with cations, where modulation by translational diffusion plays a minor role. Reorientational dynamics of charge-neutral ion couples (i.e. [C4mim][PF6]) and [C4mim]+ ions are in the nano-second (ns) time range whereas the reorientation of [PF6]- is characterized by a reorientational correlation time in the pico-second (ps) regime. Based on the NMRD profiles we conclude that the main relaxation mechanism for [PF6]- is due to fast internal reorientational motion, a partially averaged F-F intra- and F-H inter-ionic DD coupling as the anion resides in close proximity to its temporary oppositely charged cation partner. The F-T1-NMRD data display a ns dispersion which is interpreted as being due to correlated reorientational modulations resulting from the H-containing charge-neutral ion couple [C4mim][PF6]. The analysis of ionicity is based on the free anion fraction, f, and it increases with temperature with f \u2192 1 at the highest temperatures investigated. The fraction is obtained from the H-F NMRD profiles as correlated-non-correlated dynamics of the ions. The analysis of T1 relaxation rates of C, H, F and P at high fields cannot generally give the fraction of ions but is consistent with the interpretation based on the NMRD profiles with relaxation contributions due to DD-intra and -inter, CSA-intra (and -inter for C), including spin rotation for P. The investigation has led to a description of the mechanics governing ion transport in the title ionic liquid via identification of transient correlated/non-correlated ion dynamics.", "doi": "10.1039/c6cp05801a", "pmid": "28074972", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:50.668Z", "modified": "2025-10-17T13:04:00.021Z"}, {"entity": "publication", "iuid": "07f943c602224528812fe68f04e4fa03", "links": {"self": {"href": "https://publications.scilifelab.se/publication/07f943c602224528812fe68f04e4fa03.json"}, "display": {"href": "https://publications.scilifelab.se/publication/07f943c602224528812fe68f04e4fa03"}}, "title": "Photochemically Induced Aryl Azide Rearrangement: Solution NMR Spectroscopic Identification of the Rearrangement Product", "authors": [{"family": "Andersson", "given": "Hanna", "initials": "H"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Isobe", "given": "Minoru", "initials": "M"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}, {"family": "Sydnes", "given": "Magne O", "initials": "MO"}], "type": "journal-article", "published": "2017-02-03", "journal": {"volume": "82", "issn": "1520-6904", "issue": "3", "pages": "1812-1816", "title": "J. Org. Chem.", "issn-l": "0022-3263"}, "abstract": null, "doi": "10.1021/acs.joc.6b02555", "pmid": "28068094", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:52:26.456Z", "modified": "2025-10-17T13:04:00.037Z"}, {"entity": "publication", "iuid": "852f20143a4546a9bbabf51403a46d9e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/852f20143a4546a9bbabf51403a46d9e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/852f20143a4546a9bbabf51403a46d9e"}}, "title": "Metabolic and functional characterization of effects of developmental temperature in Drosophila melanogaster.", "authors": [{"family": "Schou", "given": "Mads F", "initials": "MF"}, {"family": "Kristensen", "given": "Torsten N", "initials": "TN"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Loeschcke", "given": "Volker", "initials": "V"}, {"family": "Malmendal", "given": "Anders", "initials": "A"}], "type": "journal article", "published": "2017-02-01", "journal": {"volume": "312", "issn": "1522-1490", "issue": "2", "pages": "R211-R222", "title": "Am. J. Physiol. Regul. Integr. Comp. Physiol.", "issn-l": "0363-6119"}, "abstract": "The ability of ectotherms to respond to changes in their thermal environment through plastic mechanisms is central to their adaptive capability. However, we still lack knowledge on the physiological and functional responses by which ectotherms acclimate to temperatures during development, and in particular, how physiological stress at extreme temperatures may counteract beneficial acclimation responses at benign temperatures. We exposed Drosophila melanogaster to 10 developmental temperatures covering their entire permissible temperature range. We obtained metabolic profiles and reaction norms for several functional traits: egg-to-adult viability, developmental time, and heat and cold tolerance. Females were more heat tolerant than males, whereas no sexual dimorphism was found in cold tolerance. A group of metabolites, mainly free amino acids, had linear reaction norms. Several energy-carrying molecules, as well as some sugars, showed distinct inverted U-shaped norms of reaction across the thermal range, resulting in a positive correlation between metabolite intensities and egg-to-adult viability. At extreme temperatures, low levels of these metabolites were interpreted as a response characteristic of costs of homeostatic perturbations. Our results provide novel insights into a range of metabolites reported to be central for the acclimation response and suggest several new candidate metabolites. Low and high temperatures result in different adaptive physiological responses, but they also have commonalities likely to be a result of the failure to compensate for the physiological stress. We suggest that the regulation of metabolites that are tightly connected to the performance curve is important for the ability of ectotherms to cope with variation in temperature.", "doi": "10.1152/ajpregu.00268.2016", "pmid": "27927623", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "ajpregu.00268.2016"}, {"db": "pmc", "key": "PMC5336569"}], "notes": [], "created": "2017-05-03T12:58:52.806Z", "modified": "2025-10-17T13:04:00.046Z"}, {"entity": "publication", "iuid": "ecbb9eedad564312b53c2998afae42cf", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ecbb9eedad564312b53c2998afae42cf.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ecbb9eedad564312b53c2998afae42cf"}}, "title": "Polyoxygenated Cyclohexenes and Other Constituents of Cleistochlamys kirkii Leaves", "authors": [{"family": "Nyandoro", "given": "Stephen S", "initials": "SS"}, {"family": "Munissi", "given": "Joan J E", "initials": "JJE"}, {"family": "Gruhonjic", "given": "Amra", "initials": "A"}, {"family": "Duffy", "given": "Sandra", "initials": "S"}, {"family": "Pan", "given": "Fangfang", "initials": "F"}, {"family": "Puttreddy", "given": "Rakesh", "initials": "R"}, {"family": "Holleran", "given": "John P", "initials": "JP"}, {"family": "Fitzpatrick", "given": "Paul A", "initials": "PA"}, {"family": "Pelletier", "given": "Jerry", "initials": "J"}, {"family": "Avery", "given": "Vicky M", "initials": "VM"}, {"family": "Rissanen", "given": "Kari", "initials": "K"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal-article", "published": "2017-01-27", "journal": {"volume": "80", "issn": "1520-6025", "issue": "1", "pages": "114-125", "title": "J. Nat. Prod.", "issn-l": "0163-3864"}, "abstract": null, "doi": "10.1021/acs.jnatprod.6b00759", "pmid": "28001067", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:07.686Z", "modified": "2025-10-17T13:04:00.082Z"}, {"entity": "publication", "iuid": "7df99a6755c54531bdaad563d07835a6", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7df99a6755c54531bdaad563d07835a6.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7df99a6755c54531bdaad563d07835a6"}}, "title": "The 15N NMR chemical shift in the characterization of weak halogen bonding in solution", "authors": [{"family": "Hakkert", "given": "Sebastiaan B", "initials": "SB"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Erdelyi", "given": "Mate", "initials": "M"}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "203", "issn": "1359-6640", "issue": null, "pages": "333-346", "title": "Faraday Discuss.", "issn-l": null}, "abstract": null, "doi": "10.1039/c7fd00107j", "pmid": "28731100", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:52:27.689Z", "modified": "2025-10-17T13:04:00.107Z"}, {"entity": "publication", "iuid": "1d075a67a1794b31970012b079fe9f46", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1d075a67a1794b31970012b079fe9f46.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1d075a67a1794b31970012b079fe9f46"}}, "title": "Synthesis of phenanthridine spiropyrans and studies of their effects on G-quadruplex DNA", "authors": [{"family": "Livendahl", "given": "M", "initials": "M"}, {"family": "Jamroskovic", "given": "J", "initials": "J"}, {"family": "Hedenstr\u00f6m", "given": "M", "initials": "M"}, {"family": "G\u00f6rlich", "given": "T", "initials": "T"}, {"family": "Sabouri", "given": "N", "initials": "N"}, {"family": "Chorell", "given": "E", "initials": "E", "orcid": "0000-0003-2523-1940", "researcher": {"href": "https://publications.scilifelab.se/researcher/ada783ae0a824621a3b8e1024aae13a4.json"}}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "15", "issn": "1477-0539", "issue": "15", "pages": "3265-3275", "title": "Org. Biomol. Chem.", "issn-l": "1477-0520"}, "abstract": null, "doi": "10.1039/c7ob00300e", "pmid": "28349141", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:05:28.485Z", "modified": "2025-10-17T13:04:00.117Z"}, {"entity": "publication", "iuid": "0719d3f941c84308a223ca2bfb3343a0", "links": {"self": {"href": "https://publications.scilifelab.se/publication/0719d3f941c84308a223ca2bfb3343a0.json"}, "display": {"href": "https://publications.scilifelab.se/publication/0719d3f941c84308a223ca2bfb3343a0"}}, "title": "Lysozyme's lectin-like characteristics facilitates its immune defense function", "authors": [{"family": "Zhang", "given": "Ruiyan", "initials": "R"}, {"family": "Wu", "given": "Lisha", "initials": "L"}, {"family": "Eckert", "given": "Thomas", "initials": "T"}, {"family": "Burg-Roderfeld", "given": "Monika", "initials": "M"}, {"family": "Rojas-Macias", "given": "Miguel A", "initials": "MA"}, {"family": "L\u00fctteke", "given": "Thomas", "initials": "T"}, {"family": "Krylov", "given": "Vadim B", "initials": "VB"}, {"family": "Argunov", "given": "Dmitry A", "initials": "DA"}, {"family": "Datta", "given": "Aritreyee", "initials": "A"}, {"family": "Markart", "given": "Philipp", "initials": "P"}, {"family": "Guenther", "given": "Andreas", "initials": "A"}, {"family": "Norden", "given": "Bengt", "initials": "B"}, {"family": "Schauer", "given": "Roland", "initials": "R"}, {"family": "Bhunia", "given": "Anirban", "initials": "A"}, {"family": "Enani", "given": "Mushira Abdelaziz", "initials": "MA"}, {"family": "Billeter", "given": "Martin", "initials": "M"}, {"family": "Scheidig", "given": "Axel J", "initials": "AJ"}, {"family": "Nifantiev", "given": "Nikolay E", "initials": "NE"}, {"family": "Siebert", "given": "Hans Christian", "initials": "HC"}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "50", "issn": "0033-5835", "issue": null, "pages": null, "title": "Quart. Rev. Biophys.", "issn-l": null}, "abstract": null, "doi": "10.1017/s0033583517000075", "pmid": "29233221", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:52:27.202Z", "modified": "2025-10-17T13:04:00.134Z"}, {"entity": "publication", "iuid": "f2686424a22741ab9878c51370e438ea", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f2686424a22741ab9878c51370e438ea.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f2686424a22741ab9878c51370e438ea"}}, "title": "Low Rank Enhanced Matrix Recovery of Hybrid Time and Frequency Data in Fast Magnetic Resonance Spectroscopy", "authors": [{"family": "Lu", "given": "Hengfa", "initials": "H"}, {"family": "Zhang", "given": "Xinlin", "initials": "X"}, {"family": "Qiu", "given": "Tianyu", "initials": "T"}, {"family": "Yang", "given": "Jian", "initials": "J"}, {"family": "Ying", "given": "Jiaxi", "initials": "J"}, {"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Chen", "given": "Zhong", "initials": "Z"}, {"family": "Qu", "given": "Xiaobo", "initials": "X"}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": null, "issn": "0018-9294", "issue": null, "pages": "1-1", "title": "IEEE Trans. Biomed. Eng.", "issn-l": null}, "abstract": null, "doi": "10.1109/tbme.2017.2719709", "pmid": "28682242", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:05.693Z", "modified": "2025-10-17T13:04:00.145Z"}, {"entity": "publication", "iuid": "fe30033c695f4ecb975524cdf7ebe58a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/fe30033c695f4ecb975524cdf7ebe58a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/fe30033c695f4ecb975524cdf7ebe58a"}}, "title": "Favored surface-limited oxidation of cellulose with Oxone\u00ae in water", "authors": [{"family": "Ruan", "given": "Chang Qing", "initials": "CQ"}, {"family": "Str\u00f8mme", "given": "Maria", "initials": "M"}, {"family": "Mihranyan", "given": "Albert", "initials": "A"}, {"family": "Lindh", "given": "Jonas", "initials": "J"}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "7", "issn": "2046-2069", "issue": "64", "pages": "40600-40607", "title": "RSC Adv.", "issn-l": "2046-2069"}, "abstract": null, "doi": "10.1039/c7ra06141b", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T16:46:06.870Z", "modified": "2025-10-17T13:04:00.162Z"}, {"entity": "publication", "iuid": "d6c925f143764bd5817a614df1e58b1f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d6c925f143764bd5817a614df1e58b1f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d6c925f143764bd5817a614df1e58b1f"}}, "title": "Achieving enhanced ionic mobility in nanoporous silica by controlled surface interactions", "authors": [{"family": "Garaga", "given": "Mounesha Nagendrachar", "initials": "MN"}, {"family": "Aguilera", "given": "Luis", "initials": "L"}, {"family": "Yaghini", "given": "Negin", "initials": "N"}, {"family": "Matic", "given": "Aleksandar", "initials": "A"}, {"family": "Persson", "given": "Michael", "initials": "M"}, {"family": "Martinelli", "given": "Anna", "initials": "A"}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "19", "issn": "1463-9076", "issue": "8", "pages": "5727-5736", "title": "Phys. Chem. Chem. Phys.", "issn-l": "1463-9076"}, "abstract": null, "doi": "10.1039/c6cp07351d", "pmid": "27905602", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:05.257Z", "modified": "2025-10-17T13:04:00.172Z"}, {"entity": "publication", "iuid": "1b1c37e25c9d41df972527f70b414583", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1b1c37e25c9d41df972527f70b414583.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1b1c37e25c9d41df972527f70b414583"}}, "title": "A Fast Low Rank Hankel Matrix Factorization Reconstruction Method for Non-Uniformly Sampled Magnetic Resonance Spectroscopy", "authors": [{"family": "Guo", "given": "Di", "initials": "D"}, {"family": "Lu", "given": "Hengfa", "initials": "H"}, {"family": "Qu", "given": "Xiaobo", "initials": "X", "orcid": "0000-0002-8675-5820", "researcher": {"href": "https://publications.scilifelab.se/researcher/cd0bbb61a58d4218ac29f5ec08ed3520.json"}}], "type": "journal-article", "published": "2017-00-00", "journal": {"volume": "5", "issn": "2169-3536", "issue": null, "pages": "16033-16039", "title": "IEEE Access", "issn-l": "2169-3536"}, "abstract": null, "doi": "10.1109/access.2017.2731860", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:06.351Z", "modified": "2025-10-17T13:04:00.201Z"}, {"entity": "publication", "iuid": "f59bd5ed8a1b46379bdd97c4791304d9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/f59bd5ed8a1b46379bdd97c4791304d9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/f59bd5ed8a1b46379bdd97c4791304d9"}}, "title": "Regio- and Stereoselective Alkylation of Pyridine-N-oxides: Synthesis of Substituted Piperidines and Pyridines", "authors": [{"family": "Barange", "given": "Deepak Kumar", "initials": "DK"}, {"family": "Johnson", "given": "Magnus T", "initials": "MT"}, {"family": "Cairns", "given": "Andrew G", "initials": "AG"}, {"family": "Olsson", "given": "Roger", "initials": "R"}, {"family": "Almqvist", "given": "Fredrik", "initials": "F"}], "type": "journal-article", "published": "2016-12-16", "journal": {"volume": "18", "issn": "1523-7060", "issue": "24", "pages": "6228-6231", "title": "Org. Lett.", "issn-l": "1523-7052"}, "abstract": null, "doi": "10.1021/acs.orglett.6b02667", "pmid": "27978656", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-02T17:26:50.830Z", "modified": "2025-10-17T13:04:00.236Z"}, {"entity": "publication", "iuid": "7c07b87748a84ea4aa259b1018f8732c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7c07b87748a84ea4aa259b1018f8732c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7c07b87748a84ea4aa259b1018f8732c"}}, "title": "Ionization of Cellobiose in Aqueous Alkali and the Mechanism of Cellulose Dissolution.", "authors": [{"family": "Bialik", "given": "Erik", "initials": "E"}, {"family": "Stenqvist", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "Fang", "given": "Yuan", "initials": "Y"}, {"family": "\u00d6stlund", "given": "\u00c5sa", "initials": "\u00c5"}, {"family": "Fur\u00f3", "given": "Istv\u00e1n", "initials": "I"}, {"family": "Lindman", "given": "Bj\u00f6rn", "initials": "B"}, {"family": "Lund", "given": "Mikael", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D"}], "type": "journal article", "published": "2016-12-15", "journal": {"volume": "7", "issn": "1948-7185", "issue": "24", "pages": "5044-5048", "title": "J Phys Chem Lett", "issn-l": "1948-7185"}, "abstract": "Cellulose, one of the most abundant renewable resources, is insoluble in most common solvents but dissolves in aqueous alkali under a narrow range of conditions. To elucidate the solubilization mechanism, we performed electrophoretic NMR on cellobiose, a subunit of cellulose, showing that cellobiose acts as an acid with two dissociation steps at pH 12 and 13.5. Chemical shift differences between cellobiose in NaOH and NaCl were estimated using 2D NMR and compared to DFT shift differences upon deprotonation. The dissociation steps are the deprotonation of the hemiacetal OH group and the deprotonation of one of four OH groups on the nonreducing anhydroglucose unit. MD simulations reveal that aggregation is suppressed upon charging cellulose chains in solution. Our findings strongly suggest that cellulose is to a large extent charged in concentrated aqueous alkali, a seemingly crucial factor for solubilization. This insight, overlooked in the current literature, is important for understanding cellulose dissolution and for synthesis of new sustainable materials.", "doi": "10.1021/acs.jpclett.6b02346", "pmid": "27973886", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T12:58:53.396Z", "modified": "2025-10-17T13:04:00.257Z"}, {"entity": "publication", "iuid": "e019679b363f4778998bc039ebd9783c", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e019679b363f4778998bc039ebd9783c.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e019679b363f4778998bc039ebd9783c"}}, "title": "An oxygen-sensitive toxin-antitoxin system.", "authors": [{"family": "Marimon", "given": "Oriol", "initials": "O"}, {"family": "Teixeira", "given": "Jo\u00e3o M C", "initials": "JM"}, {"family": "Cordeiro", "given": "Tiago N", "initials": "TN"}, {"family": "Soo", "given": "Valerie W C", "initials": "VW"}, {"family": "Wood", "given": "Thammajun L", "initials": "TL"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Amata", "given": "Irene", "initials": "I"}, {"family": "Garc\u00eda", "given": "Jes\u00fas", "initials": "J"}, {"family": "Morera", "given": "Ainara", "initials": "A"}, {"family": "Gay", "given": "Marina", "initials": "M"}, {"family": "Vilaseca", "given": "Marta", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav Yu", "initials": "VY"}, {"family": "Wood", "given": "Thomas K", "initials": "TK"}, {"family": "Pons", "given": "Miquel", "initials": "M"}], "type": "journal article", "published": "2016-12-08", "journal": {"volume": "7", "issn": "2041-1723", "issue": null, "pages": "13634", "title": "Nat Commun", "issn-l": "2041-1723"}, "abstract": "The Hha and TomB proteins from Escherichia coli form an oxygen-dependent toxin-antitoxin (TA) system. Here we show that YmoB, the Yersinia orthologue of TomB, and its single cysteine variant [C117S]YmoB can replace TomB as antitoxins in E. coli. In contrast to other TA systems, [C117S]YmoB transiently interacts with Hha (rather than forming a stable complex) and enhances the spontaneous oxidation of the Hha conserved cysteine residue to a -SOxH-containing species (sulfenic, sulfinic or sulfonic acid), which destabilizes the toxin. The nuclear magnetic resonance structure of [C117S]YmoB and the homology model of TomB show that the two proteins form a four-helix bundle with a conserved buried cysteine connected to the exterior by a channel with a diameter comparable to that of an oxygen molecule. The Hha interaction site is located on the opposite side of the helix bundle.", "doi": "10.1038/ncomms13634", "pmid": "27929062", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "ncomms13634"}, {"db": "pmc", "key": "PMC5155140"}], "notes": [], "created": "2017-05-08T08:00:12.767Z", "modified": "2025-10-17T13:04:00.267Z"}, {"entity": "publication", "iuid": "1ff4fa0ec02e4a5bbf09d435e6a0f0da", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1ff4fa0ec02e4a5bbf09d435e6a0f0da.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1ff4fa0ec02e4a5bbf09d435e6a0f0da"}}, "title": "Using 2D NMR to characterize the structure of the low and high molecular weight fractions of bio-oil obtained from LignoBoost\u2122 kraft lignin depolymerized in subcritical water", "authors": [{"family": "Mattsson", "given": "Cecilia", "initials": "C"}, {"family": "Andersson", "given": "Sven Ingvar", "initials": "SI"}, {"family": "Belkheiri", "given": "Tallal", "initials": "T"}, {"family": "\u00c5mand", "given": "Lars Erik", "initials": "LE"}, {"family": "Olausson", "given": "Lars", "initials": "L"}, {"family": "Vamling", "given": "Lennart", "initials": "L"}, {"family": "Theliander", "given": "Hans", "initials": "H"}], "type": "journal-article", "published": "2016-12-00", "journal": {"volume": "95", "issn": "0961-9534", "issue": null, "pages": "364-377", "title": "Biomass and Bioenergy", "issn-l": null}, "abstract": null, "doi": "10.1016/j.biombioe.2016.09.004", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:03.905Z", "modified": "2025-10-17T13:04:00.284Z"}, {"entity": "publication", "iuid": "d0e408da94d748e285fcfd92374ae52f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d0e408da94d748e285fcfd92374ae52f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d0e408da94d748e285fcfd92374ae52f"}}, "title": "Nuclear Magnetic Resonance Structure and Mutational Analysis of the Lactococcin A Immunity Protein.", "authors": [{"family": "Kristiansen", "given": "Per Eugen", "initials": "PE"}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Fuochi", "given": "Virginia", "initials": "V"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Karlsson", "given": "G\u00f6ran B", "initials": "GB", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Nissen-Meyer", "given": "Jon", "initials": "J"}, {"family": "Oppeg\u00e5rd", "given": "Camilla", "initials": "C"}], "type": "journal article", "published": "2016-11-15", "journal": {"volume": "55", "issn": "1520-4995", "issue": "45", "pages": "6250-6257", "title": "Biochemistry", "issn-l": "0006-2960"}, "abstract": "The class IId bacteriocin lactococcin A and the pediocin-like bacteriocins induce membrane leakage and cell death by specifically binding the mannose phophotransferase system (man-PTS) on their target cells. The bacteriocins' cognate immunity proteins that protect the producer cell from its own bacteriocin recognize and bind to the bacteriocin-man-PTS complex and thereby block membrane leakage. In this study, we have determined the three-dimensional structure of the lactococcin A immunity protein (LciA) by the use of nuclear magnetic resonance spectroscopy. LciA forms a four-helix bundle structure with a flexible C-terminal tail. Despite the low degree of sequence similarity between LciA and the pediocin-like immunity proteins, they share the same fold. However, there are certain differences between the structures. The C-terminal helix in LciA is considerably shorter than that observed in the pediocin-like immunity proteins, and the surface potentials of the immunity proteins differ. Truncated variants of LciA in which 6 or 10 of the C-terminal residues were removed yielded a reduced degree of protection, indicating that the unstructured C-terminal tail is important for the functionality of the immunity proteins.", "doi": "10.1021/acs.biochem.6b00848", "pmid": "27808503", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "10.1021/acs.biochem.6b00848"}], "notes": [], "created": "2017-05-03T12:58:53.100Z", "modified": "2025-10-17T13:04:00.293Z"}, {"entity": "publication", "iuid": "bd062c23a4b740f5a740326422e446f7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bd062c23a4b740f5a740326422e446f7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bd062c23a4b740f5a740326422e446f7"}}, "title": "Flexibility is important for inhibition of the MDM2/p53 protein-protein interaction by cyclic \u03b2-hairpins.", "authors": [{"family": "Danelius", "given": "Emma", "initials": "E"}, {"family": "Pettersson", "given": "Mariell", "initials": "M"}, {"family": "Bred", "given": "Matilda", "initials": "M"}, {"family": "Min", "given": "Jaeki", "initials": "J"}, {"family": "Waddell", "given": "M Brett", "initials": "MB"}, {"family": "Guy", "given": "R Kiplin", "initials": "RK"}, {"family": "Gr\u00f8tli", "given": "Morten", "initials": "M"}, {"family": "Erdelyi", "given": "Mate", "initials": "M"}], "type": "journal article", "published": "2016-11-08", "journal": {"volume": "14", "issn": "1477-0539", "issue": "44", "pages": "10386-10393", "title": "Org. Biomol. Chem.", "issn-l": "1477-0520"}, "abstract": "Protein-protein interactions that have large, flat and featureless binding sites are difficult drug targets. In the development of their modulators conventional drug discovery strategies are often unsuccessful. Gaining a detailed understanding of the binding mode of protein-protein interaction inhibitors is therefore of vast importance for their future pharmaceutical use. The MDM2/p53 protein pair is a highly promising target for cancer treatment. Disruption of the protein complex using p53 \u03b1-helix mimetics has been shown to be a successful strategy to control p53 activity. To gain further insight into the binding of inhibitors to MDM2, the flexibility of four cyclic \u03b2-hairpins that act as \u03b1-helical mimetics and potential MDM2/p53 interaction inhibitors was investigated in relation to their inhibitory activity. MDM2-binding of the mimetics was determined using fluorescence polarization and surface plasmon resonance assays, whereas their conformation and dynamics in solution was described by the combined experimental and computational NAMFIS analysis. Molecular flexibility was shown to be important for the activity of the cyclic \u03b2-hairpin based MDM2 inhibitors.", "doi": "10.1039/c6ob01510g", "pmid": "27731454", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:50.965Z", "modified": "2025-10-17T13:04:00.303Z"}, {"entity": "publication", "iuid": "d436f1fdfc2240a9ba7682875c0c3e56", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d436f1fdfc2240a9ba7682875c0c3e56.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d436f1fdfc2240a9ba7682875c0c3e56"}}, "title": "Combined Solution- and Magic Angle Spinning NMR Reveals Regions of Distinct Dynamics in Amyloid \u03b2 Protofibrils", "authors": [{"family": "Lendel", "given": "Christofer", "initials": "C"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Andersson", "given": "C Evalena", "initials": "CE"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "H\u00e4rd", "given": "Torleif", "initials": "T"}], "type": "journal-article", "published": "2016-11-01", "journal": {"volume": "1", "issn": "2365-6549", "issue": "18", "pages": "5850-5853", "title": "ChemistrySelect", "issn-l": "2365-6549"}, "abstract": null, "doi": "10.1002/slct.201601468", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-08T07:59:58.880Z", "modified": "2025-10-17T13:04:00.314Z"}, {"entity": "publication", "iuid": "bf6d08e412264797855fd30a65bd415a", "links": {"self": {"href": "https://publications.scilifelab.se/publication/bf6d08e412264797855fd30a65bd415a.json"}, "display": {"href": "https://publications.scilifelab.se/publication/bf6d08e412264797855fd30a65bd415a"}}, "title": "(13)C NMR assignments of regenerated cellulose from solid-state 2D NMR spectroscopy.", "authors": [{"family": "Idstr\u00f6m", "given": "Alexander", "initials": "A"}, {"family": "Schantz", "given": "Staffan", "initials": "S"}, {"family": "Sundberg", "given": "Johan", "initials": "J"}, {"family": "Chmelka", "given": "Bradley F", "initials": "BF"}, {"family": "Gatenholm", "given": "Paul", "initials": "P"}, {"family": "Nordstierna", "given": "Lars", "initials": "L"}], "type": "journal article", "published": "2016-10-20", "journal": {"volume": "151", "issn": "1879-1344", "issue": null, "pages": "480-487", "title": "Carbohydr Polym", "issn-l": "0144-8617"}, "abstract": "From the assignment of the solid-state (13)C NMR signals in the C4 region, distinct types of crystalline cellulose, cellulose at crystalline surfaces, and disordered cellulose can be identified and quantified. For regenerated cellulose, complete (13)C assignments of the other carbon regions have not previously been attainable, due to signal overlap. In this study, two-dimensional (2D) NMR correlation methods were used to resolve and assign (13)C signals for all carbon atoms in regenerated cellulose. (13)C-enriched bacterial nanocellulose was biosynthesized, dissolved, and coagulated as highly crystalline cellulose II. Specifically, four distinct (13)C signals were observed corresponding to conformationally different anhydroglucose units: two signals assigned to crystalline moieties and two signals assigned to non-crystalline species. The C1, C4 and C6 regions for cellulose II were fully examined by global spectral deconvolution, which yielded qualitative trends of the relative populations of the different cellulose moieties, as a function of wetting and drying treatments.", "doi": "10.1016/j.carbpol.2016.05.107", "pmid": "27474592", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0144-8617(16)30651-8"}], "notes": [], "created": "2017-05-03T13:02:48.000Z", "modified": "2025-10-17T13:04:00.327Z"}, {"entity": "publication", "iuid": "7362e0a1c4f5433180f790928a646f82", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7362e0a1c4f5433180f790928a646f82.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7362e0a1c4f5433180f790928a646f82"}}, "title": "Urea-Dependent Adenylate Kinase Activation following Redistribution of Structural States", "authors": [{"family": "Rogne", "given": "Per", "initials": "P"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal-article", "published": "2016-10-00", "journal": {"volume": "111", "issn": "0006-3495", "issue": "7", "pages": "1385-1395", "title": "Biophysical Journal", "issn-l": null}, "abstract": null, "doi": "10.1016/j.bpj.2016.08.028", "pmid": "27705762", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-02T17:26:48.523Z", "modified": "2025-10-17T13:04:00.343Z"}, {"entity": "publication", "iuid": "1cc7f80d232c4416930b28041df06ff9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1cc7f80d232c4416930b28041df06ff9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1cc7f80d232c4416930b28041df06ff9"}}, "title": "Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei.", "authors": [{"family": "Abdissa", "given": "Negera", "initials": "N"}, {"family": "Pan", "given": "Fangfang", "initials": "F"}, {"family": "Gruhonjic", "given": "Amra", "initials": "A"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Fitzpatrick", "given": "Paul A", "initials": "PA"}, {"family": "Landberg", "given": "G\u00f6ran", "initials": "G"}, {"family": "Rissanen", "given": "Kari", "initials": "K"}, {"family": "Yenesew", "given": "Abiy", "initials": "A"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal article", "published": "2016-09-23", "journal": {"volume": "79", "issn": "1520-6025", "issue": "9", "pages": "2181-2187", "title": "J. Nat. Prod.", "issn-l": "0163-3864"}, "abstract": "The phytochemical investigation of the CH2Cl2/MeOH (1:1) extract of the roots of Pentas parvifolia led to the isolation of three new naphthalenes, parvinaphthols A (1), B (2), and C (3), two known anthraquinones, and five known naphthalene derivatives. Similar investigation of the roots of Pentas bussei afforded a new polycyclic naphthalene, busseihydroquinone E (4), a new 2,2'-binaphthralenyl-1,1'-dione, busseihydroquinone F (5), and five known naphthalenes. All purified metabolites were characterized by NMR and MS data analyses, whereas the absolute configurations of 3 and 4 were determined by single-crystal X-ray diffraction studies. The E-geometry of compound 5 was supported by DFT-based chemical shift calculations. Compounds 2-4 showed marginal cytotoxicity against the MDA-MB-231 human triple-negative breast cancer cell line with IC50 values ranging from 62.3 to 129.6 \u03bcM.", "doi": "10.1021/acs.jnatprod.6b00178", "pmid": "27518587", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:48.892Z", "modified": "2025-10-17T13:04:00.367Z"}, {"entity": "publication", "iuid": "2b2affab4a3e4183939a92e92645b573", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2b2affab4a3e4183939a92e92645b573.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2b2affab4a3e4183939a92e92645b573"}}, "title": "Linkage between Fitness of Yeast Cells and Adenylate Kinase Catalysis", "authors": [{"family": "T\u00fckenmez", "given": "Hasan", "initials": "H", "orcid": "0000-0002-2259-6883", "researcher": {"href": "https://publications.scilifelab.se/researcher/22e2a6e729c344f2a9ea0c76ff9366fe.json"}}, {"family": "Magnussen", "given": "Helge Magnus", "initials": "HM"}, {"family": "Kovermann", "given": "Michael", "initials": "M"}, {"family": "Bystr\u00f6m", "given": "Anders", "initials": "A"}, {"family": "Wolf-Watz", "given": "Magnus", "initials": "M"}], "type": "journal-article", "published": "2016-09-19", "journal": {"volume": "11", "issn": "1932-6203", "issue": "9", "pages": "e0163115", "title": "PLoS ONE", "issn-l": "1932-6203"}, "abstract": null, "doi": "10.1371/journal.pone.0163115", "pmid": "27642758", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-02T17:26:48.936Z", "modified": "2025-10-17T13:04:00.380Z"}, {"entity": "publication", "iuid": "83db8752d6dd4694bf8258c9674ed860", "links": {"self": {"href": "https://publications.scilifelab.se/publication/83db8752d6dd4694bf8258c9674ed860.json"}, "display": {"href": "https://publications.scilifelab.se/publication/83db8752d6dd4694bf8258c9674ed860"}}, "title": "Structural origin of proton mobility in a protic ionic liquid/imidazole mixture: insights from computational and experimental results.", "authors": [{"family": "Yaghini", "given": "Negin", "initials": "N"}, {"family": "G\u00f3mez-Gonz\u00e1lez", "given": "V\u00edctor", "initials": "V"}, {"family": "Varela", "given": "Luis M", "initials": "LM"}, {"family": "Martinelli", "given": "Anna", "initials": "A"}], "type": "journal article", "published": "2016-08-17", "journal": {"volume": "18", "issn": "1463-9084", "issue": "33", "pages": "23195-23206", "title": "Phys Chem Chem Phys", "issn-l": "1463-9076"}, "abstract": "The structure, dynamics, and phase behavior of a binary mixture based on the protic ionic liquid 1-ethylimidazolium bis(trifluoromethanesulfonyl)imide (C2HImTFSI) and imidazole are investigated by (1)H NMR spectroscopy, vibrational spectroscopy, diffusion NMR, calorimetric measurements, and molecular dynamics simulations. Particular attention is given to the nature of the H-bonds established and the consequent occurrence of the Grotthuss mechanism of proton transfer. We find that due to their structural similarity, the imidazolium cation and the imidazole molecule behave as interchangeable and competing sites of interaction for the TFSI anion. All investigated properties, that is the phase behavior, strength of ion-ion and ion-imidazole interactions, number of specific H-bonds, density, and self-diffusivity, are composition dependent and show trend changes at mole fractions of imidazole (\u03c7) approximately equal to 0.2 and 0.5. Beyond \u03c7 = 0.8 imidazole is not miscible in C2HImTFSI at room temperature. We find that at the equimolar composition (\u03c7 \u2248 0.5) a structural transition occurs from an ionic network mainly stabilized by coulombic forces to a mixed phase held together by site specific H-bonds. The same composition also marks a steeper decrease in density and increase in diffusivity, resulting from the preference of imidazole molecules to H-bond to each other in a chain-like manner. As a result of these structural features the Grotthuss mechanism of proton transfer is less favored at the equimolar composition where H-bonds are too stable. By contrast, the Grotthuss mechanism is more pronounced in the low concentration range where imidazole acts as a base pulling the proton of the imidazolium cation. At high imidazole concentrations the contribution from the vehicular mechanism dominates.", "doi": "10.1039/c6cp03058k", "pmid": "27499376", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:50.364Z", "modified": "2025-10-17T13:04:00.391Z"}, {"entity": "publication", "iuid": "740f2fa3cfb7488ba949fa23017a3613", "links": {"self": {"href": "https://publications.scilifelab.se/publication/740f2fa3cfb7488ba949fa23017a3613.json"}, "display": {"href": "https://publications.scilifelab.se/publication/740f2fa3cfb7488ba949fa23017a3613"}}, "title": "Substituent Effects on the [N-I-N](+) Halogen Bond.", "authors": [{"family": "Carlsson", "given": "Anna-Carin C", "initials": "AC"}, {"family": "Mehmeti", "given": "Krenare", "initials": "K"}, {"family": "Uhrbom", "given": "Martin", "initials": "M"}, {"family": "Karim", "given": "Alavi", "initials": "A"}, {"family": "Bedin", "given": "Michele", "initials": "M"}, {"family": "Puttreddy", "given": "Rakesh", "initials": "R"}, {"family": "Kleinmaier", "given": "Roland", "initials": "R"}, {"family": "Neverov", "given": "Alexei A", "initials": "AA"}, {"family": "Nekoueishahraki", "given": "Bijan", "initials": "B"}, {"family": "Gr\u00e4fenstein", "given": "J\u00fcrgen", "initials": "J"}, {"family": "Rissanen", "given": "Kari", "initials": "K"}, {"family": "Erd\u00e9lyi", "given": "M\u00e1t\u00e9", "initials": "M"}], "type": "journal article", "published": "2016-08-10", "journal": {"volume": "138", "issn": "1520-5126", "issue": "31", "pages": "9853-9863", "title": "J. Am. Chem. Soc.", "issn-l": "0002-7863"}, "abstract": "We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyridine)iodine](+) and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine](+) BF4(-) complexes substituted with electron withdrawing and donating functionalities in the para-position of their pyridine nitrogen were synthesized and studied by spectroscopic and computational methods. The systematic change of electron density of the pyridine nitrogens upon alteration of the para-substituent (NO2, CF3, H, F, Me, OMe, NMe2) was confirmed by (15)N NMR and by computation of the natural atomic population and the \u03c0 electron population of the nitrogen atoms. Formation of the [N-I-N](+) halogen bond resulted in >100 ppm (15)N NMR coordination shifts. Substituent effects on the (15)N NMR chemical shift are governed by the \u03c0 population rather than the total electron population at the nitrogens. Isotopic perturbation of equilibrium NMR studies along with computation on the DFT level indicate that all studied systems possess static, symmetric [N-I-N](+) halogen bonds, independent of their electron density. This was further confirmed by single crystal X-ray diffraction data of 4-substituted [bis(pyridine)iodine](+) complexes. An increased electron density of the halogen bond acceptor stabilizes the [N\u00b7\u00b7\u00b7I\u00b7\u00b7\u00b7N](+) bond, whereas electron deficiency reduces the stability of the complexes, as demonstrated by UV-kinetics and computation. In contrast, the N-I bond length is virtually unaffected by changes of the electron density. The understanding of electronic effects on the [N-X-N](+) halogen bond is expected to provide a useful handle for the modulation of the reactivity of [bis(pyridine)halogen](+)-type synthetic reagents.", "doi": "10.1021/jacs.6b03842", "pmid": "27265247", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC4981895"}], "notes": [], "created": "2017-05-08T08:00:10.968Z", "modified": "2025-10-17T13:04:00.404Z"}, {"entity": "publication", "iuid": "57b77b874057458eaa21f9cb61d8bfe7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/57b77b874057458eaa21f9cb61d8bfe7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/57b77b874057458eaa21f9cb61d8bfe7"}}, "title": "Serum nuclear magnetic resonance-based metabolomics and outcome in diffuse large B-cell lymphoma patients - a pilot study.", "authors": [{"family": "Stenson", "given": "Martin", "initials": "M"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Hasselblom", "given": "Sverker", "initials": "S"}, {"family": "Nilsson-Ehle", "given": "Herman", "initials": "H"}, {"family": "Karlsson", "given": "Bengt G\u00f6ran", "initials": "BG"}, {"family": "Pinto", "given": "Rui", "initials": "R"}, {"family": "Andersson", "given": "Per-Ola", "initials": "PO"}], "type": "journal article", "published": "2016-08-00", "journal": {"volume": "57", "issn": "1029-2403", "issue": "8", "pages": "1814-1822", "title": "Leuk. Lymphoma", "issn-l": "1026-8022"}, "abstract": "The prognosis for diffuse large B-cell lymphoma (DLBCL) patients with early relapse or refractory disease is dismal. To determine if clinical outcome correlated to diverse serum metabolomic profiles, we used (1)H nuclear magnetic resonance (NMR) spectroscopy and compared two groups of DLBCL patients treated with immunochemotherapy: i) refractory/early relapse (REF/REL; n=27) and ii) long-term progression-free (CURED; n\u2009=\u200960). A supervised multivariate analysis showed a separation between the groups. Among discriminating metabolites higher in the REF/REL group were the amino acids lysine and arginine, the degradation product cadaverine and a compound in oxidative stress (2-hydroxybutyrate). In contrast, the amino acids aspartate, valine and ornithine, and a metabolite in the glutathione cycle, pyroglutamate, were higher in CURED patients. Together, our data indicate that NMR-based serum metabolomics can identify a signature for DLBCL patients with high-risk of failing immunochemotherapy, prompting for larger validating studies which could lead to more individualized treatment of this disease.", "doi": "10.3109/10428194.2016.1140164", "pmid": "26887805", "labels": {"Bioinformatics Support, Infrastructure and Training": "Collaborative", "Bioinformatics Support and Infrastructure": "Collaborative", "Bioinformatics (NBIS)": "Collaborative", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:00:51.012Z", "modified": "2025-10-17T13:04:00.417Z"}, {"entity": "publication", "iuid": "c055951399374f9f9f12344d79cc200e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/c055951399374f9f9f12344d79cc200e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/c055951399374f9f9f12344d79cc200e"}}, "title": "In quest for the optimal delignification of lignocellulosic biomass using hydrated, SO2 switched DBU MEASIL switchable ionic liquid", "authors": [{"family": "Anugwom", "given": "I", "initials": "I", "orcid": "0000-0001-6637-3983", "researcher": {"href": "https://publications.scilifelab.se/researcher/de7f6b86db4349c0ab43096ff2e688d3.json"}}, {"family": "Rujana", "given": "L", "initials": "L"}, {"family": "W\u00e4rn\u00e5", "given": "J", "initials": "J"}, {"family": "Hedenstr\u00f6m", "given": "M", "initials": "M"}, {"family": "Mikkola", "given": "J P", "initials": "JP"}], "type": "journal-article", "published": "2016-08-00", "journal": {"volume": "297", "issn": "1385-8947", "issue": null, "pages": "256-264", "title": "Chemical Engineering Journal", "issn-l": null}, "abstract": null, "doi": "10.1016/j.cej.2016.03.103", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:06.969Z", "modified": "2025-10-17T13:04:00.428Z"}, {"entity": "publication", "iuid": "51aa4d1902cc4d95aac9087970d179ce", "links": {"self": {"href": "https://publications.scilifelab.se/publication/51aa4d1902cc4d95aac9087970d179ce.json"}, "display": {"href": "https://publications.scilifelab.se/publication/51aa4d1902cc4d95aac9087970d179ce"}}, "title": "Delineating the conformational flexibility of trisaccharides from NMR spectroscopy experiments and computer simulations.", "authors": [{"family": "Yang", "given": "Mingjun", "initials": "M"}, {"family": "Angles d'Ortoli", "given": "Thibault", "initials": "T"}, {"family": "S\u00e4w\u00e9n", "given": "Elin", "initials": "E"}, {"family": "Jana", "given": "Madhurima", "initials": "M"}, {"family": "Widmalm", "given": "G\u00f6ran", "initials": "G"}, {"family": "MacKerell", "given": "Alexander D", "initials": "AD"}], "type": "journal article", "published": "2016-07-28", "journal": {"volume": "18", "issn": "1463-9084", "issue": "28", "pages": "18776-18794", "title": "Phys Chem Chem Phys", "issn-l": "1463-9076"}, "abstract": "The conformation of saccharides in solution is challenging to characterize in the context of a single well-defined three-dimensional structure. Instead, they are better represented by an ensemble of conformations associated with their structural diversity and flexibility. In this study, we delineate the conformational heterogeneity of five trisaccharides via a combination of experimental and computational techniques. Experimental NMR measurements target conformationally sensitive parameters, including J couplings and effective distances around the glycosidic linkages, while the computational simulations apply the well-calibrated additive CHARMM carbohydrate force field in combination with efficient enhanced sampling molecular dynamics simulation methods. Analysis of conformational heterogeneity is performed based on sampling of discreet states as defined by dihedral angles, on root-mean-square differences of Cartesian coordinates and on the extent of volume sampled. Conformational clustering, based on the glycosidic linkage dihedral angles, shows that accounting for the full range of sampled conformations is required to reproduce the experimental data, emphasizing the utility of the molecular simulations in obtaining an atomic detailed description of the conformational properties of the saccharides. Results show the presence of differential conformational preferences as a function of primary sequence and glycosidic linkage types. Significant differences in conformational ensembles associated with the anomeric configuration of a single glycosidic linkage reinforce the impact of such changes on the conformational properties of carbohydrates. The present structural insights of the studied trisaccharides represent a foundation for understanding the range of conformations adopted in larger oligosaccharides and how these molecules encode their conformational heterogeneity into the monosaccharide sequence.", "doi": "10.1039/c6cp02970a", "pmid": "27346493", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC4945446"}, {"db": "mid", "key": "NIHMS796339"}], "notes": [], "created": "2017-05-08T08:00:15.151Z", "modified": "2025-10-17T13:04:00.446Z"}, {"entity": "publication", "iuid": "455643c8ae0642f1a0eb0f5ff2361068", "links": {"self": {"href": "https://publications.scilifelab.se/publication/455643c8ae0642f1a0eb0f5ff2361068.json"}, "display": {"href": "https://publications.scilifelab.se/publication/455643c8ae0642f1a0eb0f5ff2361068"}}, "title": "A C2HC zinc finger is essential for the RING-E2 interaction of the ubiquitin ligase RNF125.", "authors": [{"family": "Bijlmakers", "given": "Marie-Jos\u00e9", "initials": "MJ"}, {"family": "Teixeira", "given": "Jo\u00e3o M C", "initials": "JM"}, {"family": "Boer", "given": "Roeland", "initials": "R"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Puig-S\u00e0rries", "given": "Pilar", "initials": "P"}, {"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Coll", "given": "Miquel", "initials": "M"}, {"family": "Pons", "given": "Miquel", "initials": "M"}, {"family": "Crosas", "given": "Bernat", "initials": "B"}], "type": "journal article", "published": "2016-07-14", "journal": {"volume": "6", "issn": "2045-2322", "issue": null, "pages": "29232", "title": "Sci Rep", "issn-l": "2045-2322"}, "abstract": "The activity of RING ubiquitin ligases (E3s) depends on an interaction between the RING domain and ubiquitin conjugating enzymes (E2), but posttranslational events or additional structural elements, yet largely undefined, are frequently required to enhance or regulate activity. Here, we show for the ubiquitin ligase RNF125 that, in addition to the RING domain, a C2HC Zn finger (ZnF) is crucial for activity, and a short linker sequence (Li2(120-128)) enhances activity. The contribution of these regions was first shown with truncated proteins, and the essential role of the ZnF was confirmed with mutations at the Zn chelating Cys residues. Using NMR, we established that the C2HC ZnF/Li2(120-128) region is crucial for binding of the RING domain to the E2 UbcH5a. The partial X-ray structure of RNF125 revealed the presence of extensive intramolecular interactions between the RING and C2HC ZnF. A mutation at one of the contact residues in the C2HC ZnF, a highly conserved M112, resulted in the loss of ubiquitin ligase activity. Thus, we identified the structural basis for an essential role of the C2HC ZnF and conclude that this domain stabilizes the RING domain, and is therefore required for binding of RNF125 to an E2.", "doi": "10.1038/srep29232", "pmid": "27411375", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "srep29232"}, {"db": "pmc", "key": "PMC4944129"}], "notes": [], "created": "2017-05-08T08:00:17.477Z", "modified": "2025-10-17T13:04:00.457Z"}, {"entity": "publication", "iuid": "41ca68bbbb72487fbdfafa2619788d81", "links": {"self": {"href": "https://publications.scilifelab.se/publication/41ca68bbbb72487fbdfafa2619788d81.json"}, "display": {"href": "https://publications.scilifelab.se/publication/41ca68bbbb72487fbdfafa2619788d81"}}, "title": "Structural Analysis of a Complex between Small Ubiquitin-like Modifier 1 (SUMO1) and the ZZ Domain of CREB-binding Protein (CBP/p300) Reveals a New Interaction Surface on SUMO.", "authors": [{"family": "Diehl", "given": "Carl", "initials": "C"}, {"family": "Akke", "given": "Mikael", "initials": "M", "orcid": "0000-0002-2395-825X", "researcher": {"href": "https://publications.scilifelab.se/researcher/e36b418e03154b90a8722670bed9e81a.json"}}, {"family": "Bekker-Jensen", "given": "Simon", "initials": "S"}, {"family": "Mailand", "given": "Niels", "initials": "N"}, {"family": "Streicher", "given": "Werner", "initials": "W"}, {"family": "Wikstr\u00f6m", "given": "Mats", "initials": "M"}], "type": "journal article", "published": "2016-06-10", "journal": {"volume": "291", "issn": "1083-351X", "issue": "24", "pages": "12658-12672", "title": "J. Biol. Chem.", "issn-l": "0021-9258"}, "abstract": "We have recently discovered that the ZZ zinc finger domain represents a novel small ubiquitin-like modifier (SUMO) binding motif. In this study we identify the binding epitopes in the ZZ domain of CBP (CREB-binding protein) and SUMO1 using NMR spectroscopy. The binding site on SUMO1 represents a unique epitope for SUMO interaction spatially opposite to that observed for canonical SUMO interaction motifs (SIMs). HADDOCK docking simulations using chemical shift perturbations and residual dipolar couplings was employed to obtain a structural model for the ZZ domain-SUMO1 complex. Isothermal titration calorimetry experiments support this model by showing that the mutation of key residues in the binding site abolishes binding and that SUMO1 can simultaneously and non-cooperatively bind both the ZZ domain and a canonical SIM motif. The binding dynamics of SUMO1 was further characterized using (15)N Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersions, which define the off rates for the ZZ domain and SIM motif and show that the dynamic binding process has different characteristics for the two cases. Furthermore, in the absence of bound ligands SUMO1 transiently samples a high energy conformation, which might be involved in ligand binding.", "doi": "10.1074/jbc.M115.711325", "pmid": "27129204", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "M115.711325"}, {"db": "pmc", "key": "PMC4933466"}, {"db": "PDB", "key": "1A5R"}, {"db": "PDB", "key": "1TOT"}, {"db": "PDB", "key": "2ASQ"}], "notes": [], "created": "2017-05-03T13:02:51.586Z", "modified": "2025-10-17T13:04:00.469Z"}, {"entity": "publication", "iuid": "23db4d2aae6f4f2587c16162a3f1bb74", "links": {"self": {"href": "https://publications.scilifelab.se/publication/23db4d2aae6f4f2587c16162a3f1bb74.json"}, "display": {"href": "https://publications.scilifelab.se/publication/23db4d2aae6f4f2587c16162a3f1bb74"}}, "title": "The oxidized phospholipid PazePC promotes permeabilization of mitochondrial membranes by Bax", "authors": [{"family": "Lidman", "given": "Martin", "initials": "M"}, {"family": "Pokorn\u00e1", "given": "\u0160\u00e1rka", "initials": "\u0160"}, {"family": "Dingeldein", "given": "Artur P G", "initials": "APG"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Wallgren", "given": "Marcus", "initials": "M"}, {"family": "\u0160achl", "given": "Radek", "initials": "R", "orcid": "0000-0002-0441-3908", "researcher": {"href": "https://publications.scilifelab.se/researcher/6b156d9020064ad7badda162f54f7a6a.json"}}, {"family": "Hof", "given": "Martin", "initials": "M", "orcid": "0000-0003-2884-3037", "researcher": {"href": "https://publications.scilifelab.se/researcher/8ee7e14809ee4a579220428faa1cb058.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal-article", "published": "2016-06-00", "journal": {"volume": "1858", "issn": "0005-2736", "issue": "6", "pages": "1288-1297", "title": "Biochimica et Biophysica Acta (BBA) - Biomembranes", "issn-l": null}, "abstract": "Mitochondria play a crucial role in programmed cell death via the intrinsic apoptotic pathway, which is tightly regulated by the B-cell CLL/lymphoma-2 (Bcl-2) protein family. Intracellular oxidative stress causes the translocation of Bax, a pro-apoptotic family member, to the mitochondrial outer membrane (MOM) where it induces membrane permeabilization. Oxidized phospholipids (OxPls) generated in the MOM during oxidative stress directly affect the onset and progression of mitochondria-mediated apoptosis. Here we use MOM-mimicking lipid vesicles doped with varying concentrations of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine (PazePC), an OxPl species known to significantly enhance Bax-membrane association, to investigate three key aspects of Bax's action at the MOM: 1) induction of Bax pores in membranes without additional mediator proteins, 2) existence of a threshold OxPl concentration required for Bax-membrane action and 3) mechanism by which PazePC disturbs membrane organization to facilitate Bax penetration. Fluorescence leakage studies revealed that Bax-induced leakage, especially its rate, increased with the vesicles' PazePC content without any detectable threshold neither for OxPl nor Bax. Moreover, the leakage rate correlated with the Bax to lipid ratio and the PazePC content. Solid state NMR studies and calorimetric experiments on the lipid vesicles confirmed that OxPl incorporation disrupted the membrane's organization, enabling Bax to penetrate into the membrane. In addition, 15N cross polarization (CP) and insensitive nuclei enhanced by polarization transfer (INEPT) MAS NMR experiments using uniformly (15)N-labeled Bax revealed dynamically restricted helical segments of Bax embedded in the membrane, while highly flexible protein segments were located outside or at the membrane surface.", "doi": "10.1016/j.bbamem.2016.03.003", "pmid": "26947183", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0005-2736(16)30080-3"}], "notes": [], "created": "2017-05-08T08:00:02.335Z", "modified": "2026-06-29T06:57:59.190Z"}, {"entity": "publication", "iuid": "671cb01185f6449b86cfae3d2196dfa8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/671cb01185f6449b86cfae3d2196dfa8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/671cb01185f6449b86cfae3d2196dfa8"}}, "title": "Chroman-4-one and chromone based somatostatin \u03b2-turn mimetics.", "authors": [{"family": "Frid\u00e9n-Saxin", "given": "Maria", "initials": "M"}, {"family": "Seifert", "given": "Tina", "initials": "T"}, {"family": "Malo", "given": "Marcus", "initials": "M"}, {"family": "da Silva Andersson", "given": "Krystle", "initials": "K"}, {"family": "Pemberton", "given": "Nils", "initials": "N"}, {"family": "Dyrager", "given": "Christine", "initials": "C"}, {"family": "Friberg", "given": "Annika", "initials": "A"}, {"family": "Dahl\u00e9n", "given": "Kristian", "initials": "K"}, {"family": "Wall\u00e9n", "given": "Erik A A", "initials": "EA"}, {"family": "Gr\u00f8tli", "given": "Morten", "initials": "M"}, {"family": "Luthman", "given": "Kristina", "initials": "K"}], "type": "journal article", "published": "2016-05-23", "journal": {"volume": "114", "issn": "1768-3254", "issue": null, "pages": "59-64", "title": "Eur J Med Chem", "issn-l": "0223-5234"}, "abstract": "A scaffold approach has been used to develop somatostatin \u03b2-turn mimetics based on chroman-4-one and chromone ring systems. Such derivatives could adopt conformations resembling type II or type II' \u03b2-turns. Side chain equivalents of the crucial Trp8 and Lys9 in somatostatin were introduced in the 2- and 8-positions of the scaffolds using efficient reactions. Interestingly, this proof-of-concept study shows that 4 and 9 have Ki-values in the low \u03bcM range when evaluated for their affinity for the sst2 and sst4 receptors.", "doi": "10.1016/j.ejmech.2016.02.046", "pmid": "26974375", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S0223-5234(16)30136-2"}], "notes": [], "created": "2017-05-03T13:02:48.297Z", "modified": "2025-10-17T13:04:00.490Z"}, {"entity": "publication", "iuid": "1cd0bb6411a04c34834c3034dde61b23", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1cd0bb6411a04c34834c3034dde61b23.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1cd0bb6411a04c34834c3034dde61b23"}}, "title": "A Population Shift between Sparsely Populated Folding Intermediates Determines Amyloidogenicity.", "authors": [{"family": "Karamanos", "given": "Theodoros K", "initials": "TK"}, {"family": "Pashley", "given": "Clare L", "initials": "CL"}, {"family": "Kalverda", "given": "Arnout P", "initials": "AP"}, {"family": "Thompson", "given": "Gary S", "initials": "GS"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav Y", "initials": "VY"}, {"family": "Radford", "given": "Sheena E", "initials": "SE"}], "type": "journal article", "published": "2016-05-18", "journal": {"volume": "138", "issn": "1520-5126", "issue": "19", "pages": "6271-6280", "title": "J. Am. Chem. Soc.", "issn-l": "0002-7863"}, "abstract": "The balance between protein folding and misfolding is a crucial determinant of amyloid assembly. Transient intermediates that are sparsely populated during protein folding have been identified as key players in amyloid aggregation. However, due to their ephemeral nature, structural characterization of these species remains challenging. Here, using the power of nonuniformly sampled NMR methods we investigate the folding pathway of amyloidogenic and nonamyloidogenic variants of \u03b22-microglobulin (\u03b22m) in atomic detail. Despite folding via common intermediate states, we show that the decreased population of the aggregation-prone ITrans state and population of a less stable, more dynamic species ablate amyloid formation by increasing the energy barrier for amyloid assembly. The results show that subtle changes in conformational dynamics can have a dramatic effect in determining whether a protein is amyloidogenic, without perturbation of the mechanism of protein folding.", "doi": "10.1021/jacs.6b02464", "pmid": "27117876", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC4922733"}], "notes": [], "created": "2017-05-03T13:02:49.486Z", "modified": "2025-10-17T13:04:00.501Z"}, {"entity": "publication", "iuid": "9eadf5ffd77c4f54aef1ccdecf49859b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9eadf5ffd77c4f54aef1ccdecf49859b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9eadf5ffd77c4f54aef1ccdecf49859b"}}, "title": "A combined computational and structural model of the full-length human prolactin receptor.", "authors": [{"family": "Bugge", "given": "Katrine", "initials": "K"}, {"family": "Papaleo", "given": "Elena", "initials": "E"}, {"family": "Haxholm", "given": "Gitte W", "initials": "GW"}, {"family": "Hopper", "given": "Jonathan T S", "initials": "JT"}, {"family": "Robinson", "given": "Carol V", "initials": "CV"}, {"family": "Olsen", "given": "Johan G", "initials": "JG"}, {"family": "Lindorff-Larsen", "given": "Kresten", "initials": "K"}, {"family": "Kragelund", "given": "Birthe B", "initials": "BB"}], "type": "journal article", "published": "2016-05-13", "journal": {"volume": "7", "issn": "2041-1723", "issue": null, "pages": "11578", "title": "Nat Commun", "issn-l": "2041-1723"}, "abstract": "The prolactin receptor is an archetype member of the class I cytokine receptor family, comprising receptors with fundamental functions in biology as well as key drug targets. Structurally, each of these receptors represent an intriguing diversity, providing an exceptionally challenging target for structural biology. Here, we access the molecular architecture of the monomeric human prolactin receptor by combining experimental and computational efforts. We solve the NMR structure of its transmembrane domain in micelles and collect structural data on overlapping fragments of the receptor with small-angle X-ray scattering, native mass spectrometry and NMR spectroscopy. Along with previously published data, these are integrated by molecular modelling to generate a full receptor structure. The result provides the first full view of a class I cytokine receptor, exemplifying the architecture of more than 40 different receptor chains, and reveals that the extracellular domain is merely the tip of a molecular iceberg.", "doi": "10.1038/ncomms11578", "pmid": "27174498", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "ncomms11578"}, {"db": "pmc", "key": "PMC4869255"}], "notes": [], "created": "2017-05-03T13:02:53.074Z", "modified": "2025-10-17T13:04:00.524Z"}, {"entity": "publication", "iuid": "afcd3edfbfc644a0813d45d9c5044376", "links": {"self": {"href": "https://publications.scilifelab.se/publication/afcd3edfbfc644a0813d45d9c5044376.json"}, "display": {"href": "https://publications.scilifelab.se/publication/afcd3edfbfc644a0813d45d9c5044376"}}, "title": "Structural Studies of Lipopolysaccharide-defective Mutants from Brucella melitensis Identify a Core Oligosaccharide Critical in Virulence.", "authors": [{"family": "Fontana", "given": "Carolina", "initials": "C"}, {"family": "Conde-\u00c1lvarez", "given": "Raquel", "initials": "R"}, {"family": "St\u00e5hle", "given": "Jonas", "initials": "J"}, {"family": "Holst", "given": "Otto", "initials": "O"}, {"family": "Iriarte", "given": "Maite", "initials": "M"}, {"family": "Zhao", "given": "Yun", "initials": "Y"}, {"family": "Arce-Gorvel", "given": "Vilma", "initials": "V"}, {"family": "Hanniffy", "given": "Se\u00e1n", "initials": "S"}, {"family": "Gorvel", "given": "Jean-Pierre", "initials": "JP"}, {"family": "Moriy\u00f3n", "given": "Ignacio", "initials": "I"}, {"family": "Widmalm", "given": "G\u00f6ran", "initials": "G"}], "type": "journal article", "published": "2016-04-01", "journal": {"volume": "291", "issn": "1083-351X", "issue": "14", "pages": "7727-7741", "title": "J. Biol. Chem.", "issn-l": "0021-9258"}, "abstract": "The structures of the lipooligosaccharides fromBrucella melitensismutants affected in the WbkD and ManBcoreproteins have been fully characterized using NMR spectroscopy. The results revealed that disruption ofwbkDgives rise to a rough lipopolysaccharide (R-LPS) with a complete core structure (\u03b2-d-Glcp-(1\u21924)-\u03b1-Kdop-(2\u21924)[\u03b2-d-GlcpN-(1\u21926)-\u03b2-d-GlcpN-(1\u21924)[\u03b2-d-GlcpN-(1\u21926)]-\u03b2-d-GlcpN-(1\u21923)-\u03b1-d-Manp-(1\u21925)]-\u03b1-Kdop-(2\u21926)-\u03b2-d-GlcpN3N4P-(1\u21926)-\u03b1-d-GlcpN3N1P), in addition to components lacking one of the terminal \u03b2-d-GlcpN and/or the \u03b2-d-Glcpresidues (48 and 17%, respectively). These structures were identical to those of the R-LPS fromB. melitensisEP, a strain simultaneously expressing both smooth and R-LPS, also studied herein. In contrast, disruption ofmanBcoregives rise to a deep-rough pentasaccharide core (\u03b2-d-Glcp-(1\u21924)-\u03b1-Kdop-(2\u21924)-\u03b1-Kdop-(2\u21926)-\u03b2-d-GlcpN3N4P-(1\u21926)-\u03b1-d-GlcpN3N1P) as the major component (63%), as well as a minor tetrasaccharide component lacking the terminal \u03b2-d-Glcpresidue (37%). These results are in agreement with the predicted functions of the WbkD (glycosyltransferase involved in the biosynthesis of the O-antigen) and ManBcoreproteins (phosphomannomutase involved in the biosynthesis of a mannosyl precursor needed for the biosynthesis of the core and O-antigen). We also report that deletion ofB. melitensis wadCremoves the core oligosaccharide branch not linked to the O-antigen causing an increase in overall negative charge of the remaining LPS inner section. This is in agreement with the mannosyltransferase role predicted for WadC and the lack of GlcpN residues in the defective core oligosaccharide. Despite carrying the O-antigen essential inB. melitensisvirulence, the core deficiency in thewadCmutant structure resulted in a more efficient detection by innate immunity and attenuation, proving the role of the \u03b2-d-GlcpN-(1\u21926)-\u03b2-d-GlcpN-(1\u21924)[\u03b2-d-GlcpN-(1\u21926)]-\u03b2-d-GlcpN-(1\u21923)-\u03b1-d-Manp-(1\u21925) structure in virulence.", "doi": "10.1074/jbc.M115.701540", "pmid": "26867577", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "M115.701540"}, {"db": "pmc", "key": "PMC4817197"}], "notes": [], "created": "2017-05-03T13:02:51.267Z", "modified": "2025-10-17T13:04:00.556Z"}, {"entity": "publication", "iuid": "4fd1515f4ad64f6792ce578cadcba6d2", "links": {"self": {"href": "https://publications.scilifelab.se/publication/4fd1515f4ad64f6792ce578cadcba6d2.json"}, "display": {"href": "https://publications.scilifelab.se/publication/4fd1515f4ad64f6792ce578cadcba6d2"}}, "title": "Whole-body fat oxidation increases more by prior exercise than overnight fasting in elite endurance athletes.", "authors": [{"family": "Andersson Hall", "given": "Ulrika", "initials": "U"}, {"family": "Edin", "given": "Fredrik", "initials": "F"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Madsen", "given": "Klavs", "initials": "K"}], "type": "journal article", "published": "2016-04-00", "journal": {"volume": "41", "issn": "1715-5320", "issue": "4", "pages": "430-437", "title": "Appl Physiol Nutr Metab", "issn-l": "1715-5312"}, "abstract": "The purpose of this study was to compare whole-body fat oxidation kinetics after prior exercise with overnight fasting in elite endurance athletes. Thirteen highly trained athletes (9 men and 4 women; maximal oxygen uptake: 66 \u00b1 1 mL\u00b7min(-1)\u00b7kg(-1)) performed 3 identical submaximal incremental tests on a cycle ergometer using a cross-over design. A control test (CON) was performed 3 h after a standardized breakfast, a fasting test (FAST) 12 h after a standardized evening meal, and a postexercise test (EXER) after standardized breakfast, endurance exercise, and 2 h fasting recovery. The test consisted of 3 min each at 30%, 40%, 50%, 60%, 70%, and 80% of maximal oxygen uptake and fat oxidation rates were measured through indirect calorimetry. During CON, maximal fat oxidation rate was 0.51 \u00b1 0.04 g\u00b7min(-1) compared with 0.69 \u00b1 0.04 g\u00b7min(-1) in FAST (P < 0.01), and 0.89 \u00b1 0.05 g\u00b7min(-1) in EXER (P < 0.01). Across all intensities, EXER was significantly higher than FAST and FAST was higher than CON (P < 0.01). Blood insulin levels were lower and free fatty acid and cortisol levels were higher at the start of EXER compared with CON and FAST (P < 0.05). Plasma nuclear magnetic resonance-metabolomics showed similar changes in both EXER and FAST, including increased levels of fatty acids and succinate. In conclusion, prior exercise significantly increases whole-body fat oxidation during submaximal exercise compared with overnight fasting. Already high rates of maximal fat oxidation in elite endurance athletes were increased by approximately 75% after prior exercise and fasting recovery.", "doi": "10.1139/apnm-2015-0452", "pmid": "26988766", "labels": {"Bioinformatics Support, Infrastructure and Training": "Service", "Bioinformatics Support and Infrastructure": "Service", "Bioinformatics (NBIS)": "Service", "Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:00:45.921Z", "modified": "2025-10-17T13:04:00.566Z"}, {"entity": "publication", "iuid": "ad40eb1a78cc4a09ba6f1d066774adc7", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ad40eb1a78cc4a09ba6f1d066774adc7.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ad40eb1a78cc4a09ba6f1d066774adc7"}}, "title": "Solution structure of the calmodulin-like C-terminal domain of Entamoeba \u03b1-actinin2.", "authors": [{"family": "Karlsson", "given": "G\u00f6ran", "initials": "G", "orcid": "0000-0002-1821-4715", "researcher": {"href": "https://publications.scilifelab.se/researcher/2c6463abd05b415696c52be577ca2be6.json"}}, {"family": "Persson", "given": "Cecilia", "initials": "C", "orcid": "0000-0001-6663-6536", "researcher": {"href": "https://publications.scilifelab.se/researcher/5fb6fe3555374aec90b2a8b9dfd8016b.json"}}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Backman", "given": "Lars", "initials": "L"}], "type": "journal article", "published": "2016-04-00", "journal": {"volume": "84", "issn": "1097-0134", "issue": "4", "pages": "461-466", "title": "Proteins", "issn-l": "0887-3585"}, "abstract": "Cell motility is dependent on a dynamic meshwork of actin filaments that is remodelled continuously. A large number of associated proteins that are severs, cross-links, or caps the filament ends have been identified and the actin cross-linker \u03b1-actinin has been implied in several important cellular processes. In Entamoeba histolytica, the etiological agent of human amoebiasis, \u03b1-actinin is believed to be required for infection. To better understand the role of \u03b1-actinin in the infectious process we have determined the solution structure of the C-terminal calmodulin-like domain using NMR. The final structure ensemble of the apo form shows two lobes, that both resemble other pairs of calcium-binding EF-hand motifs, connected with a mobile linker.", "doi": "10.1002/prot.24992", "pmid": "26800385", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:47.117Z", "modified": "2025-10-17T13:04:00.583Z"}, {"entity": "publication", "iuid": "893e3a6d80b4478ba213fac3a17f26f3", "links": {"self": {"href": "https://publications.scilifelab.se/publication/893e3a6d80b4478ba213fac3a17f26f3.json"}, "display": {"href": "https://publications.scilifelab.se/publication/893e3a6d80b4478ba213fac3a17f26f3"}}, "title": "An Ouzo emulsion of toluene in water characterized by NMR diffusometry and static multiple light scattering", "authors": [{"family": "Tehrani-Bagha", "given": "Ali Reza", "initials": "AR"}, {"family": "Viladot", "given": "Aina", "initials": "A"}, {"family": "Holmberg", "given": "Krister", "initials": "K"}, {"family": "Nordstierna", "given": "Lars", "initials": "L", "orcid": "0000-0002-6580-0610", "researcher": {"href": "https://publications.scilifelab.se/researcher/9d5546ed87b0480aae72d8574db96911.json"}}], "type": "journal-article", "published": "2016-04-00", "journal": {"volume": "494", "issn": "0927-7757", "issue": null, "pages": "81-86", "title": "Colloids and Surfaces A: Physicochemical and Engineering Aspects", "issn-l": null}, "abstract": null, "doi": "10.1016/j.colsurfa.2016.01.008", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:08.506Z", "modified": "2025-10-17T13:04:00.597Z"}, {"entity": "publication", "iuid": "6dc7fbdca02546a5bb50ef2dc01c2955", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6dc7fbdca02546a5bb50ef2dc01c2955.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6dc7fbdca02546a5bb50ef2dc01c2955"}}, "title": "Monitoring polydispersity by NMR diffusometry with tailored norm regularisation and moving-frame processing.", "authors": [{"family": "Urba\u0144czyk", "given": "Mateusz", "initials": "M"}, {"family": "Bernin", "given": "Diana", "initials": "D"}, {"family": "Czuro\u0144", "given": "Alan", "initials": "A"}, {"family": "Kazimierczuk", "given": "Krzysztof", "initials": "K"}], "type": "journal article", "published": "2016-03-07", "journal": {"volume": "141", "issn": "1364-5528", "issue": "5", "pages": "1745-1752", "title": "Analyst", "issn-l": "0003-2654"}, "abstract": "Nuclear magnetic resonance (NMR) is currently one of the main analytical techniques applied in numerous branches of chemistry. Furthermore, NMR has been proven to be useful to follow in situ reactions occurring on a time scale of hours and days. For complicated mixtures, NMR experiments providing diffusion coefficients are particularly advantageous. However, the inverse Laplace transform (ILT) that is used to extract the distribution of diffusion coefficients from an NMR signal is known to be unstable and vulnerable to noise. Numerous regularisation techniques to circumvent this problem have been proposed. In our recent study, we proposed a method based on sparsity-enforcing l1-norm minimisation. This approach, which is referred to as ITAMeD, has been successful but limited to samples with a 'discrete' distribution of diffusion coefficients. In this paper, we propose a generalisation of ITAMeD using a tailored lp-norm (1 \u2264 p \u2264 2) to process, in particular, signals arising from 'polydisperse' samples. The performance of our method was tested on simulations and experimental datasets of polyethylene oxides with varying polydispersity indices. Finally, we applied our new method to monitor diffusion coefficient and polydispersity changes of heparin undergoing enzymatic degradation in real time.", "doi": "10.1039/c5an02304a", "pmid": "26824089", "labels": {"Swedish NMR Centre": "Technology development"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:49.776Z", "modified": "2025-10-17T13:04:00.618Z"}, {"entity": "publication", "iuid": "6f707717ba6c48819f0217f5436d4cc9", "links": {"self": {"href": "https://publications.scilifelab.se/publication/6f707717ba6c48819f0217f5436d4cc9.json"}, "display": {"href": "https://publications.scilifelab.se/publication/6f707717ba6c48819f0217f5436d4cc9"}}, "title": "Local coordination and dynamics of a protic ammonium based ionic liquid immobilized in nano-porous silica micro-particles probed by Raman and NMR spectroscopy.", "authors": [{"family": "Garaga", "given": "Mounesha N", "initials": "MN"}, {"family": "Persson", "given": "Michael", "initials": "M"}, {"family": "Yaghini", "given": "Negin", "initials": "N"}, {"family": "Martinelli", "given": "Anna", "initials": "A"}], "type": "journal article", "published": "2016-03-07", "journal": {"volume": "12", "issn": "1744-6848", "issue": "9", "pages": "2583-2592", "title": "Soft Matter", "issn-l": "1744-683X"}, "abstract": "Room temperature ionic liquids confined in a solid material, for example, nano-porous silica, are particularly propitious for energy related applications. The aim of this study is to probe the molecular interactions established between the protic ionic liquid diethylmethylammonium methanesulfonate (DEMA-OMs) and silica, where the latter consists of nano-porous micro-particles with pores in the size range of 10 nm. The changes in the local coordination and transport properties induced by the nano-confinement of the ionic liquid are investigated by a combination of Raman and solid-state NMR spectroscopy. In particular, one-dimensional (1D) (1)H and (29)Si and two-dimensional (2D) (29)Si{(1)H} HETOCR solid-state NMR are combined to identify the sites of interaction at the silica-ionic liquid interface. Pulsed field gradient (PFG) NMR experiments are performed to estimate the self-diffusion of both bulk and nano-confined DEMA-OMs. Complementary information on the overall coordination and interaction scheme is achieved by Raman spectroscopy. All these advanced experimental techniques are revealed to be crucial to differentiate between ionic liquid molecules residing in the inter- or intra-particle domains.", "doi": "10.1039/c5sm02736e", "pmid": "26838120", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:46.524Z", "modified": "2025-10-17T13:04:00.628Z"}, {"entity": "publication", "iuid": "5a470ea100764aa59281e0a0c23d011b", "links": {"self": {"href": "https://publications.scilifelab.se/publication/5a470ea100764aa59281e0a0c23d011b.json"}, "display": {"href": "https://publications.scilifelab.se/publication/5a470ea100764aa59281e0a0c23d011b"}}, "title": "Visible-Light-Mediated Photocatalytic Difunctionalization of Olefins by Radical Acylarylation and Tandem Acylation/Semipinacol Rearrangement.", "authors": [{"family": "Bergonzini", "given": "Giulia", "initials": "G"}, {"family": "Cassani", "given": "Carlo", "initials": "C"}, {"family": "Lorimer-Olsson", "given": "Haldor", "initials": "H"}, {"family": "H\u00f6rberg", "given": "Johanna", "initials": "J"}, {"family": "Wallentin", "given": "Carl-Johan", "initials": "CJ"}], "type": "journal article", "published": "2016-03-01", "journal": {"volume": "22", "issn": "1521-3765", "issue": "10", "pages": "3292-3295", "title": "Chemistry", "issn-l": "0947-6539"}, "abstract": "A novel method for the mild photoredox-mediated tandem radical acylarylation and tandem acylation/semipinacol rearrangement has been developed. The synthesis of highly functionalized ketones bearing all-carbon \u03b1- or \u03b2-quaternary centers has been achieved using easily available symmetric aromatic carboxylic anhydrides as the acyl radical source. The method allows for a straightforward introduction of the keto functionality and concomitant construction of molecular complexity in a single operation.", "doi": "10.1002/chem.201504985", "pmid": "26781301", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:46.232Z", "modified": "2025-10-17T13:04:00.639Z"}, {"entity": "publication", "iuid": "ced4b0592f6a4534820ace5ca0d278c5", "links": {"self": {"href": "https://publications.scilifelab.se/publication/ced4b0592f6a4534820ace5ca0d278c5.json"}, "display": {"href": "https://publications.scilifelab.se/publication/ced4b0592f6a4534820ace5ca0d278c5"}}, "title": "Biochemical Conversion of Torrefied Norway Spruce After Pretreatment with Acid or Ionic Liquid", "authors": [{"family": "Normark", "given": "Monica", "initials": "M"}, {"family": "Pommer", "given": "Linda", "initials": "L"}, {"family": "Gr\u00e4svik", "given": "John", "initials": "J"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Gorzs\u00e1s", "given": "Andr\u00e1s", "initials": "A"}, {"family": "Winestrand", "given": "Sandra", "initials": "S"}, {"family": "J\u00f6nsson", "given": "Leif J", "initials": "LJ"}], "type": "journal-article", "published": "2016-03-00", "journal": {"volume": "9", "issn": "1939-1234", "issue": "1", "pages": "355-368", "title": "Bioenerg. Res.", "issn-l": null}, "abstract": null, "doi": "10.1007/s12155-015-9698-7", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:00.536Z", "modified": "2025-10-17T13:04:00.658Z"}, {"entity": "publication", "iuid": "13a57ee6a62a4403941ceda399b774f8", "links": {"self": {"href": "https://publications.scilifelab.se/publication/13a57ee6a62a4403941ceda399b774f8.json"}, "display": {"href": "https://publications.scilifelab.se/publication/13a57ee6a62a4403941ceda399b774f8"}}, "title": "Efficient Isotope Editing of Proteins for Site-Directed Vibrational Spectroscopy.", "authors": [{"family": "Peuker", "given": "Sebastian", "initials": "S"}, {"family": "Andersson", "given": "Hanna", "initials": "H"}, {"family": "Gustavsson", "given": "Emil", "initials": "E"}, {"family": "Maiti", "given": "Kiran Sankar", "initials": "KS"}, {"family": "Kania", "given": "Rafal", "initials": "R"}, {"family": "Karim", "given": "Alavi", "initials": "A"}, {"family": "Niebling", "given": "Stephan", "initials": "S"}, {"family": "Pedersen", "given": "Anders", "initials": "A"}, {"family": "Erdelyi", "given": "Mate", "initials": "M"}, {"family": "Westenhoff", "given": "Sebastian", "initials": "S"}], "type": "journal article", "published": "2016-02-24", "journal": {"volume": "138", "issn": "1520-5126", "issue": "7", "pages": "2312-2318", "title": "J. Am. Chem. Soc.", "issn-l": "0002-7863"}, "abstract": "Vibrational spectra contain unique information on protein structure and dynamics. However, this information is often obscured by spectral congestion, and site-selective information is not available. In principle, sites of interest can be spectrally identified by isotope shifts, but site-specific isotope labeling of proteins is today possible only for favorable amino acids or with prohibitively low yields. Here we present an efficient cell-free expression system for the site-specific incorporation of any isotope-labeled amino acid into proteins. We synthesized 1.6 mg of green fluorescent protein with an isotope-labeled tyrosine from 100 mL of cell-free reaction extract. We unambiguously identified spectral features of the tyrosine in the fingerprint region of the time-resolved infrared absorption spectra. Kinetic analysis confirmed the existence of an intermediate state between photoexcitation and proton transfer that lives for 3 ps. Our method lifts vibrational spectroscopy of proteins to a higher level of structural specificity.", "doi": "10.1021/jacs.5b12680", "pmid": "26796542", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-03T13:02:49.193Z", "modified": "2025-10-17T13:04:00.668Z"}, {"entity": "publication", "iuid": "faf22fbbc4be4c7ba8ecf60306d7fa01", "links": {"self": {"href": "https://publications.scilifelab.se/publication/faf22fbbc4be4c7ba8ecf60306d7fa01.json"}, "display": {"href": "https://publications.scilifelab.se/publication/faf22fbbc4be4c7ba8ecf60306d7fa01"}}, "title": "Structure and Interactions of a Dimeric Variant of sHIP, a Novel Virulence Determinant of Streptococcus pyogenes.", "authors": [{"family": "Diehl", "given": "Carl", "initials": "C"}, {"family": "Wisniewska", "given": "Magdalena", "initials": "M"}, {"family": "Frick", "given": "Inga-Maria", "initials": "IM"}, {"family": "Streicher", "given": "Werner", "initials": "W"}, {"family": "Bj\u00f6rck", "given": "Lars", "initials": "L"}, {"family": "Malmstr\u00f6m", "given": "Johan", "initials": "J"}, {"family": "Wikstr\u00f6m", "given": "Mats", "initials": "M"}], "type": "journal article", "published": "2016-02-05", "journal": {"volume": "7", "issn": "1664-302X", "issue": null, "pages": "95", "title": "Front Microbiol", "issn-l": "1664-302X"}, "abstract": "Streptococcus pyogenes is one of the most significant bacterial pathogens in the human population mostly causing superficial and uncomplicated infections (pharyngitis and impetigo) but also invasive and life-threatening disease. We have previously identified a virulence determinant, protein sHIP, which is secreted at higher levels by an invasive compared to a non-invasive strain of S. pyogenes. The present work presents a further characterization of the structural and functional properties of this bacterial protein. Biophysical and structural studies have shown that protein sHIP forms stable tetramers both in the crystal and in solution. The tetramers are composed of four helix-loop-helix motifs with the loop regions connecting the helices displaying a high degree of flexibility. Owing to interactions at the tetramer interface, the observed tetramer can be described as a dimer of dimers. We identified three residues at the tetramer interface (Leu84, Leu88, Tyr95), which due to largely non-polar side-chains, could be important determinants for protein oligomerization. Based on these observations, we produced a sHIP variant in which these residues were mutated to alanines. Biophysical experiments clearly indicated that the sHIP mutant appear only as dimers in solution confirming the importance of the interfacial residues for protein oligomerisation. Furthermore, we could show that the sHIP mutant interacts with intact histidine-rich glycoprotein (HRG) and the histidine-rich repeats in HRG, and inhibits their antibacterial activity to the same or even higher extent as compared to the wild type protein sHIP. We determined the crystal structure of the sHIP mutant, which, as a result of the high quality of the data, allowed us to improve the existing structural model of the protein. Finally, by employing NMR spectroscopy in solution, we generated a model for the complex between the sHIP mutant and an HRG-derived heparin-binding peptide, providing further molecular details into the interactions involving protein sHIP.", "doi": "10.3389/fmicb.2016.00095", "pmid": "26903974", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pmc", "key": "PMC4742562"}], "notes": [], "created": "2017-05-03T13:02:52.783Z", "modified": "2025-10-17T13:04:00.685Z"}, {"entity": "publication", "iuid": "9b17c582d30844b3be3474932d97571e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/9b17c582d30844b3be3474932d97571e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/9b17c582d30844b3be3474932d97571e"}}, "title": "The Role of Lipids in Regulation of Programmed Cell Death", "authors": [{"family": "Lidman", "given": "Martin", "initials": "M"}, {"family": "Dingeldein", "given": "Artur", "initials": "A"}, {"family": "Pokorn\u00e1", "given": "\u0160\u00e1rka", "initials": "\u0160"}, {"family": "\u0160achl", "given": "Radek", "initials": "R"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Hof", "given": "Martin", "initials": "M"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal-article", "published": "2016-02-00", "journal": {"title": "Biophysical Journal", "issn": "0006-3495", "issn-l": null, "volume": "110", "issue": "3", "pages": "473a"}, "abstract": null, "doi": "10.1016/j.bpj.2015.11.2529", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2021-07-06T13:45:54.336Z", "modified": "2025-10-17T13:04:00.695Z"}, {"entity": "publication", "iuid": "e7c1e98412f14c35bd4ccd627e65839e", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e7c1e98412f14c35bd4ccd627e65839e.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e7c1e98412f14c35bd4ccd627e65839e"}}, "title": "The C repressor of the P2 bacteriophage.", "authors": [{"family": "Massad", "given": "Tariq", "initials": "T"}, {"family": "Papadopolos", "given": "Evangelos", "initials": "E"}, {"family": "Stenmark", "given": "P\u00e5l", "initials": "P"}, {"family": "Damberg", "given": "Peter", "initials": "P"}], "type": "journal article", "published": "2016-02-00", "journal": {"volume": "64", "issn": "1573-5001", "issue": "2", "pages": "175-180", "title": "J. Biomol. NMR", "issn-l": "0925-2738"}, "abstract": null, "doi": "10.1007/s10858-015-9999-3", "pmid": "26695638", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "10.1007/s10858-015-9999-3"}, {"db": "pmc", "key": "PMC4752584"}], "notes": [], "created": "2017-05-03T13:02:47.413Z", "modified": "2025-10-17T13:04:00.705Z"}, {"entity": "publication", "iuid": "d3e866ba47dd42cfa7ec2e660d6dc520", "links": {"self": {"href": "https://publications.scilifelab.se/publication/d3e866ba47dd42cfa7ec2e660d6dc520.json"}, "display": {"href": "https://publications.scilifelab.se/publication/d3e866ba47dd42cfa7ec2e660d6dc520"}}, "title": "Dynamical and Structural Alterations withing Lipid-Protein Assemblies Control Apoptotic Pore Formation - A Solid State NMR Study", "authors": [{"family": "Dingeldein", "given": "Artur P G", "initials": "APG"}, {"family": "Lidman", "given": "Martin", "initials": "M"}, {"family": "Sparrman", "given": "Tobias", "initials": "T", "orcid": "0000-0002-4442-6367", "researcher": {"href": "https://publications.scilifelab.se/researcher/f0d27dbd2f014795b1f7aa164d34bada.json"}}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}], "type": "journal-article", "published": "2016-02-00", "journal": {"volume": "110", "issn": "0006-3495", "issue": "3", "pages": "59a-60a", "title": "Biophysical Journal", "issn-l": null}, "abstract": null, "doi": "10.1016/j.bpj.2015.11.387", "pmid": null, "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:05.438Z", "modified": "2025-10-17T13:04:00.742Z"}, {"entity": "publication", "iuid": "2288e935047e4fcb944ad7015d745e73", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2288e935047e4fcb944ad7015d745e73.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2288e935047e4fcb944ad7015d745e73"}}, "title": "Backbone Assignment of the MALT1 Paracaspase by Solution NMR.", "authors": [{"family": "Unnerst\u00e5le", "given": "Sofia", "initials": "S"}, {"family": "Nowakowski", "given": "Michal", "initials": "M"}, {"family": "Baraznenok", "given": "Vera", "initials": "V"}, {"family": "Stenberg", "given": "Gun", "initials": "G"}, {"family": "Lindberg", "given": "Jimmy", "initials": "J"}, {"family": "Mayzel", "given": "Maxim", "initials": "M"}, {"family": "Orekhov", "given": "Vladislav", "initials": "V"}, {"family": "Agback", "given": "Tatiana", "initials": "T"}], "type": "journal article", "published": "2016-01-20", "journal": {"volume": "11", "issn": "1932-6203", "issue": "1", "pages": "e0146496", "title": "PLoS ONE", "issn-l": "1932-6203"}, "abstract": "Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (MALT1) is a unique paracaspase protein whose protease activity mediates oncogenic NF-\u03baB signalling in activated B cell-like diffuse large B cell lymphomas (ABC-DLBCLs). ABC-DLBCLs are aggressive lymphomas with high resistance to current chemotherapies. Low survival rate among patients emphasizes the urgent need for alternative treatment options. The characterization of the MALT1 will be an essential tool for developing new target-directed drugs against MALT1 dependent disorders. As the first step in the atomic-level NMR studies of the system, here we report, the (15)N/(13)C/(1)H backbone assignment of the apo form of the MALT1 paracaspase region together with the third immunoglobulin-like (Ig3) domain, 44 kDa, by high resolution NMR. In addition, the non-uniform sampling (NUS) based targeted acquisition procedure is evaluated as a mean of decreasing acquisition and analysis time for larger proteins.", "doi": "10.1371/journal.pone.0146496", "pmid": "26788853", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "PONE-D-15-40782"}, {"db": "pmc", "key": "PMC4720288"}], "notes": [], "created": "2017-05-03T13:02:52.173Z", "modified": "2025-10-17T13:04:00.753Z"}, {"entity": "publication", "iuid": "561895186cde4546ae071900c6831e4f", "links": {"self": {"href": "https://publications.scilifelab.se/publication/561895186cde4546ae071900c6831e4f.json"}, "display": {"href": "https://publications.scilifelab.se/publication/561895186cde4546ae071900c6831e4f"}}, "title": "Phytoconstituents with Radical Scavenging and Cytotoxic Activities from Diospyros shimbaensis", "authors": [{"family": "Aronsson", "given": "Per", "initials": "P"}, {"family": "Munissi", "given": "Joan", "initials": "J"}, {"family": "Gruhonjic", "given": "Amra", "initials": "A"}, {"family": "Fitzpatrick", "given": "Paul", "initials": "P"}, {"family": "Landberg", "given": "G\u00f6ran", "initials": "G"}, {"family": "Nyandoro", "given": "Stephen", "initials": "S"}, {"family": "Erdelyi", "given": "Mate", "initials": "M"}], "type": "journal-article", "published": "2016-01-15", "journal": {"volume": "4", "issn": "2079-9721", "issue": "1", "pages": "3", "title": "Diseases", "issn-l": "2079-9721"}, "abstract": null, "doi": "10.3390/diseases4010003", "pmid": "28933383", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-05-08T08:00:19.146Z", "modified": "2025-10-17T13:04:00.765Z"}, {"entity": "publication", "iuid": "08b6946a648745f0a04f060c9ad55969", "links": {"self": {"href": "https://publications.scilifelab.se/publication/08b6946a648745f0a04f060c9ad55969.json"}, "display": {"href": "https://publications.scilifelab.se/publication/08b6946a648745f0a04f060c9ad55969"}}, "title": "Ionic liquid mediated technology for synthesis of cellulose acetates using different co-solvents.", "authors": [{"family": "Jogunola", "given": "Olatunde", "initials": "O"}, {"family": "Eta", "given": "Valerie", "initials": "V"}, {"family": "Hedenstr\u00f6m", "given": "Mattias", "initials": "M"}, {"family": "Sundman", "given": "Ola", "initials": "O"}, {"family": "Salmi", "given": "Tapio", "initials": "T"}, {"family": "Mikkola", "given": "Jyri-Pekka", "initials": "JP"}], "type": "journal article", "published": "2016-01-01", "journal": {"volume": "135", "issn": "1879-1344", "issue": null, "pages": "341-348", "title": "Carbohydr Polym", "issn-l": "0144-8617"}, "abstract": "In this work, cellulose acetate was synthesized under homogeneous conditions. Cellulose was first dispersed in acetone, acetonitrile, 1,5-diazabicyclo(4.3.0)non-5-ene (DBN) or dimethyl sulphoxide (DMSO) and the resulting suspension was dissolved in an ionic liquid, 1,5-diazabicyclo(4.3.0)non-5-enium acetate [HDBN][OAc] at 70\u00b0C for 0.5h. It was possible to dissolve more than 12wt% cellulose with a degree of polymerization in the range of 1000-1100. The dissolved cellulose was derivatized with acetic anhydride (Ac2O) to yield acetylated cellulose. As expected, the use of the co-solvents improved the acetylation process significantly. In fact, cellulose acetates with different properties could be obtained in half an hour, thus facilitating rapid processing. When DBN was used as the dispersing agent (the precursor of the ionic liquid), the problems associated with recycling of the ionic liquid were significantly reduced. In fact, additional [HDBN][OAc] was obtained from the interaction of the DBN and the by-product, acetic acid (from Ac2O). However, the cellulose acetate obtained in this manner had the lowest DS. Consequently, the native cellulose and acetylated celluloses were characterized by means of (1)H- and (13)C-NMR, FT-IR, GPC/SEC and by titration. The cellulose acetates produced were soluble in organic solvents such as acetone, chloroform, dichloromethane and DMSO which is essential for their further processing. It was demonstrated that the ionic liquid can be recovered from the system by distillation and re-used in consecutive acetylation batches.", "doi": "10.1016/j.carbpol.2015.08.092", "pmid": "26453886", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pii", "key": "S0144-8617(15)00840-1"}], "notes": [], "created": "2017-05-03T13:02:47.708Z", "modified": "2025-10-17T13:04:00.783Z"}, {"entity": "publication", "iuid": "2d17d558c0f24842a8bc89d144473b85", "links": {"self": {"href": "https://publications.scilifelab.se/publication/2d17d558c0f24842a8bc89d144473b85.json"}, "display": {"href": "https://publications.scilifelab.se/publication/2d17d558c0f24842a8bc89d144473b85"}}, "title": "GREM1 and POLE variants in hereditary colorectal cancer syndromes.", "authors": [{"family": "Rohlin", "given": "Anna", "initials": "A"}, {"family": "Eieng\u00e5rd", "given": "Frida", "initials": "F"}, {"family": "Lundstam", "given": "Ulf", "initials": "U"}, {"family": "Zagoras", "given": "Theofanis", "initials": "T"}, {"family": "Nilsson", "given": "Staffan", "initials": "S"}, {"family": "Edsj\u00f6", "given": "Anders", "initials": "A"}, {"family": "Pedersen", "given": "Jan", "initials": "J"}, {"family": "Svensson", "given": "Janhenry", "initials": "J"}, {"family": "Skullman", "given": "Stefan", "initials": "S"}, {"family": "Karlsson", "given": "B G\u00f6ran", "initials": "BG"}, {"family": "Bj\u00f6rk", "given": "Jan", "initials": "J"}, {"family": "Nordling", "given": "Margareta", "initials": "M"}], "type": "journal article", "published": "2016-01-00", "journal": {"volume": "55", "issn": "1098-2264", "issue": "1", "pages": "95-106", "title": "Genes Chromosomes Cancer", "issn-l": "1045-2257"}, "abstract": "Hereditary factors are thought to play a role in at least one third of patients with colorectal cancer (CRC) but only a limited proportion of these have mutations in known high-penetrant genes. In a relatively large part of patients with a few or multiple colorectal polyps the underlying genetic cause of the disease is still unknown. Using exome sequencing in combination with linkage analyses together with detection of copy-number variations (CNV), we have identified a duplication in the regulatory region of the GREM1 gene in a family with an attenuated/atypical polyposis syndrome. In addition, 107 patients with colorectal cancer and/or polyposis were analyzed for mutations in the candidate genes identified. We also performed screening of the exonuclease domain of the POLE gene in a subset of these patients. The duplication of 16 kb in the regulatory region of GREM1 was found to be disease-causing in the family. Functional analyses revealed a higher expression of the GREM1 gene in colorectal tissue in duplication carriers. Screening of the exonuclease domain of POLE in additional CRC patients identified a probable causative novel variant c.1274A>G, p.Lys425Arg. In conclusion a high penetrant duplication in the regulatory region of GREM1, predisposing to CRC, was identified in a family with attenuated/atypical polyposis. A POLE variant was identified in a patient with early onset CRC and a microsatellite stable (MSS) tumor. Mutations leading to increased expression of genes can constitute disease-causing mutations in hereditary CRC syndromes.", "doi": "10.1002/gcc.22314", "pmid": "26493165", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC5057327"}], "notes": [], "created": "2017-05-03T13:02:46.823Z", "modified": "2025-10-17T13:04:00.795Z"}, {"entity": "publication", "iuid": "b15c904fe5a54e798e96867036a398a4", "links": {"self": {"href": "https://publications.scilifelab.se/publication/b15c904fe5a54e798e96867036a398a4.json"}, "display": {"href": "https://publications.scilifelab.se/publication/b15c904fe5a54e798e96867036a398a4"}}, "title": "NMR analysis of the human saliva metabolome distinguishes dementia patients from matched controls", "authors": [{"family": "Figueira", "given": "Jo\u00e3o", "initials": "J"}, {"family": "Jonsson", "given": "P\u00e4r", "initials": "P"}, {"family": "Nordin Adolfsson", "given": "Annelie", "initials": "A"}, {"family": "Adolfsson", "given": "Rolf", "initials": "R"}, {"family": "Nyberg", "given": "Lars", "initials": "L"}, {"family": "\u00d6hman", "given": "Anders", "initials": "A"}], "type": "journal-article", "published": "2016-00-00", "journal": {"volume": "12", "issn": "1742-206X", "issue": "8", "pages": "2562-2571", "title": "Mol. BioSyst.", "issn-l": "1742-2051"}, "abstract": null, "doi": "10.1039/c6mb00233a", "pmid": "27265744", "labels": {"Swedish NMR Centre": "Collaborative"}, "xrefs": [], "notes": [], "created": "2017-10-31T12:26:37.483Z", "modified": "2025-10-17T13:04:00.808Z"}, {"entity": "publication", "iuid": "741821ff453b4f14b275b308a80ca454", "links": {"self": {"href": "https://publications.scilifelab.se/publication/741821ff453b4f14b275b308a80ca454.json"}, "display": {"href": "https://publications.scilifelab.se/publication/741821ff453b4f14b275b308a80ca454"}}, "title": "Inactivation of the Deg protease family in the cyanobacterium Synechocystis sp. PCC 6803 has impact on the outer cell layers.", "authors": [{"family": "Cheregi", "given": "Otilia", "initials": "O"}, {"family": "Miranda", "given": "H\u00e9lder", "initials": "H"}, {"family": "Gr\u00f6bner", "given": "Gerhard", "initials": "G", "orcid": "0000-0001-7380-8797", "researcher": {"href": "https://publications.scilifelab.se/researcher/85bd86ebc85d4653bc880bc9be25bc80.json"}}, {"family": "Funk", "given": "Christiane", "initials": "C"}], "type": "journal article", "published": "2015-11-00", "journal": {"volume": "152", "issn": "1873-2682", "issue": "Pt B", "pages": "383-394", "title": "Journal of Photochemistry and Photobiology B: Biology", "issn-l": "1011-1344"}, "abstract": "The serine type Deg/HtrA proteases are distributed in a wide range of organisms from Escherichia coli to humans. The cyanobacterium Synechocystis sp. PCC 6803 possesses three Deg protease orthologues: HtrA, HhoA and HhoB. Previously we compared Synechocystis 6803 wild type cells exposed to mild or severe stress conditions with a mutant lacking all three Deg proteases and demonstrated that stress had strong impact on the proteomes and metabolomes. To identify the biochemical processes, which this protease family is involved in, here we compared Synechocystis sp. PCC 6803 wild type cells with a mutant lacking all three Deg proteases grown under normal growth conditions (30\u00b0C and 40 \u03bcmol photons m(-2) s(-1)). Deletion of the Deg proteases lead to the down-regulation of proteins related to the biosynthesis of outer cell layers (e.g. the GDP mannose 4,6-dehydratase) and affected protein secretion. During the late growth phase of the culture Deg proteases were found to be secreted to the extracellular medium of the Synechocystis sp. PCC 6803 wild type strain. While cyanobacterial Deg proteases seem to act mainly in the periplasmic space, deletion of the three proteases influences the proteome and metabolome of the whole cell. Impairments in the outer cell layers of the triple mutant might explain the higher sensitivity toward light and oxidative stress, which was observed earlier by Barker and coworkers.", "doi": "10.1016/j.jphotobiol.2015.05.007", "pmid": "26051963", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [{"db": "pii", "key": "S1011-1344(15)00164-5"}], "notes": [], "created": "2017-11-02T17:26:50.478Z", "modified": "2025-10-17T13:04:00.824Z"}, {"entity": "publication", "iuid": "e2d39a0589534e9cbe4380eb83850135", "links": {"self": {"href": "https://publications.scilifelab.se/publication/e2d39a0589534e9cbe4380eb83850135.json"}, "display": {"href": "https://publications.scilifelab.se/publication/e2d39a0589534e9cbe4380eb83850135"}}, "title": "Polymer\u2013Pendant Interactions in Poly(pyrrol-3-ylhydroquinone): A Solution for the Use of Conducting Polymers at Stable Conditions", "authors": [{"family": "Karlsson", "given": "Christoffer", "initials": "C"}, {"family": "Huang", "given": "Hao", "initials": "H"}, {"family": "Str\u00f8mme", "given": "Maria", "initials": "M"}, {"family": "Gogoll", "given": "Adolf", "initials": "A"}, {"family": "Sj\u00f6din", "given": "Martin", "initials": "M"}], "type": "journal-article", "published": "2013-11-14", "journal": {"volume": "117", "issn": "1932-7447", "issue": "45", "pages": "23558-23567", "title": "J. Phys. Chem. C", "issn-l": null}, "abstract": null, "doi": "10.1021/jp408567h", "pmid": null, "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2017-11-03T11:01:06.711Z", "modified": "2025-10-17T13:04:00.837Z"}]}