{"entity": "researcher", "timestamp": "2026-08-07T18:54:20.276Z", "family": "Norberg", "given": "Stefan T", "initials": "ST", "orcid": "0000-0003-4556-1920", "affiliations": ["Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Gothenburg, Sweden."], "links": {"self": {"href": "https://publications.scilifelab.se/researcher/b2f3c395447c4a20b9a2bcf6e2defa60.json"}, "display": {"href": "https://publications.scilifelab.se/researcher/b2f3c395447c4a20b9a2bcf6e2defa60"}}, "publications": [{"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": "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"}]}