{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T00:37:31Z","timestamp":1793407051977,"version":"4.5.0"},"reference-count":48,"publisher":"American Association for the Advancement of Science (AAAS)","issue":"6002","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Science"],"published-print":{"date-parts":[[2010,10,15]]},"abstract":"<jats:title>Following Folding Fast<\/jats:title>\n                  <jats:p>\n                    Many protein functions involve conformational changes that occur on time-scales between tens of microseconds and milliseconds. This has limited the usefulness of all-atom molecular dynamics simulations, which are performed over shorter time-scales.\n                    <jats:bold>\n                      Shaw\n                      <jats:italic>et al.<\/jats:italic>\n                    <\/jats:bold>\n                    (p.\n                    <jats:related-article xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" ext-link-type=\"doi\" page=\"341\" related-article-type=\"in-this-issue\" vol=\"330\" xlink:href=\"10.1126\/science.1187409\">341<\/jats:related-article>\n                    ) now report millisecond-scale, all-atom molecular dynamics simulations in an explicitly represented solvent environment. Simulation of the folding of a WW domain showed a well-defined folding pathway and simulation of the dynamics of bovine pancreatic trypsin inhibitor showed interconversion between distinct conformational states.\n                  <\/jats:p>","DOI":"10.1126\/science.1187409","type":"journal-article","created":{"date-parts":[[2010,10,14]],"date-time":"2010-10-14T14:24:02Z","timestamp":1287066242000},"page":"341-346","source":"Crossref","is-referenced-by-count":1826,"title":["Atomic-Level Characterization of the Structural Dynamics of Proteins"],"prefix":"10.1126","volume":"330","author":[{"given":"David E.","family":"Shaw","sequence":"first","affiliation":[{"name":"D. E. Shaw Research, 120 West 45th Street, New York, NY 10036, USA."},{"name":"Center for Computational Biology and Bioinformatics, Columbia University, New York, NY 10032, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paul","family":"Maragakis","sequence":"additional","affiliation":[{"name":"D. E. Shaw Research, 120 West 45th Street, New York, NY 10036, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kresten","family":"Lindorff-Larsen","sequence":"additional","affiliation":[{"name":"D. E. Shaw Research, 120 West 45th Street, New York, NY 10036, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stefano","family":"Piana","sequence":"additional","affiliation":[{"name":"D. E. Shaw Research, 120 West 45th Street, New York, NY 10036, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ron O.","family":"Dror","sequence":"additional","affiliation":[{"name":"D. E. Shaw Research, 120 West 45th Street, New York, NY 10036, USA."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael P.","family":"Eastwood","sequence":"additional","affiliation":[{"name":"D. E. 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