{"entity": "publication", "iuid": "f0881d1170b04c76b9ac1fee0a20822e", "timestamp": "2026-08-25T21:29:33.089Z", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/f0881d1170b04c76b9ac1fee0a20822e.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/f0881d1170b04c76b9ac1fee0a20822e"}}, "title": "Refinement of Highly Flexible Protein Structures using Simulation-Guided Spectroscopy.", "authors": [{"family": "Hays", "given": "Jennifer M", "initials": "JM"}, {"family": "Kieber", "given": "Marissa K", "initials": "MK"}, {"family": "Li", "given": "Jason Z", "initials": "JZ"}, {"family": "Han", "given": "Ji In", "initials": "JI"}, {"family": "Columbus", "given": "Linda", "initials": "L"}, {"family": "Kasson", "given": "Peter M", "initials": "PM", "orcid": "0000-0002-3111-8103", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/8c30532fab22425ab83ea04a65e33f72.json"}}], "type": "journal article", "published": "2018-12-21", "journal": {"title": "Angew. Chem. Int. Ed. Engl.", "issn": "1521-3773", "volume": "57", "issue": "52", "pages": "17110-17114", "issn-l": "1433-7851"}, "abstract": "Highly flexible proteins present a special challenge for structure determination because they are multi-structured yet not disordered, so their conformational ensembles are essential for understanding function. Because spectroscopic measurements of multiple conformational populations often provide sparse data, experiment selection is a limiting factor in conformational refinement. A molecular simulations- and information-theory based approach to select which experiments best refine conformational ensembles has been developed. This approach was tested on three flexible proteins. For proteins where a clear mechanistic hypothesis exists, experiments that test this hypothesis were systematically identified. When available data did not yield such mechanistic hypotheses, experiments that significantly outperform structure-guided approaches in conformational refinement were identified. This approach offers a particular advantage when refining challenging, underdetermined protein conformational ensembles.", "doi": "10.1002/anie.201810462", "pmid": "30395378", "labels": [], "xrefs": [{"db": "mid", "key": "NIHMS1004430"}, {"db": "pmc", "key": "PMC6424112"}], "notes": [], "created": "2026-08-21T11:00:11.347Z", "modified": "2026-08-21T11:00:11.394Z"}