{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T15:02:40Z","timestamp":1776178960957,"version":"3.50.1"},"reference-count":70,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2025,2,2]],"date-time":"2025-02-02T00:00:00Z","timestamp":1738454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,2,2]],"date-time":"2025-02-02T00:00:00Z","timestamp":1738454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,2,2]],"date-time":"2025-02-02T00:00:00Z","timestamp":1738454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["2235785"],"award-info":[{"award-number":["2235785"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R15GM149587"],"award-info":[{"award-number":["R15GM149587"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R16GM150512"],"award-info":[{"award-number":["R16GM150512"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,2,24]]},"DOI":"10.1021\/acs.jcim.4c02108","type":"journal-article","created":{"date-parts":[[2025,2,2]],"date-time":"2025-02-02T14:24:31Z","timestamp":1738506271000},"page":"1685-1693","source":"Crossref","is-referenced-by-count":3,"title":["MELD in Action: Harnessing Data to Accelerate Molecular Dynamics"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7836-4539","authenticated-orcid":true,"given":"Jokent","family":"Gaza","sequence":"first","affiliation":[{"name":"Department of Chemistry","place":["Gainesville, United States"]},{"name":"University of Florida","place":["Gainesville, United States"]},{"name":"Quantum Theory Project","place":["Gainesville, United States"]},{"name":"University of Florida","place":["Gainesville, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1314-8405","authenticated-orcid":true,"given":"Emiliano","family":"Brini","sequence":"additional","affiliation":[{"name":"School of Chemistry and Materials Science, 85 Lomb Memorial Drive, Rochester, New York 14623, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7917-7068","authenticated-orcid":true,"given":"Justin L.","family":"MacCallum","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Calgary, Canada"]},{"name":"University of Calgary","place":["Calgary, Canada"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2390-2002","authenticated-orcid":true,"given":"Ken A.","family":"Dill","sequence":"additional","affiliation":[{"name":"Laufer Center for Physical and Quantitative Biology","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]},{"name":"Department of Chemistry","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]},{"name":"Department of Physics and Astronomy","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5054-5338","authenticated-orcid":true,"given":"Alberto","family":"Perez","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Gainesville, United States"]},{"name":"University of Florida","place":["Gainesville, United States"]},{"name":"Quantum Theory Project","place":["Gainesville, United States"]},{"name":"University of Florida","place":["Gainesville, United States"]}]}],"member":"316","published-online":{"date-parts":[[2025,2,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03819-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1126\/science.1228565"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1501177"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-92621-1"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1506788112"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1515561112"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1601274"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2005.05.011"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1110\/ps.041081905"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-024-02543-9"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00289-y"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-024-02321-7"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2018.03.005"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.12.004"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2021.774394"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01022"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c01019"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00690"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c01731"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2009.04.005"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.16105"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2021.09.004"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2021.676268"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201811895"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25788"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0176-0"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00543"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00855"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01208"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad013"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1999.3091"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.2c04488"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00977"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00978"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1038\/s42003-021-02461-y"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26010198"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01595"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-013-9741-y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2023.04.007"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.4c00442"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-04053-7"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2016.169"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25871"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25887"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23905"},{"key":"ref47\/cit47","unstructured":"Monte Carlo on the Maifold example website. http:\/\/bitbucket.org\/abc-group\/mcm-demo\/src\/master\/, Accessed: 2024-10-18."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-019-00257-1"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1126\/science.abj8754"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00916"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00679"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00243"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct3010485"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00271"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.3658"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.022387699"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00664"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1601274"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/jp204407d"},{"key":"ref61\/cit61","unstructured":"Case, D.  AMBER 2020; University of California: San Francisco, CA, 2020."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1220"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01296"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.4937786"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1501177"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-06415-8"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1126\/science.add2187"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-38328-5"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202213362"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202405767"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02108","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02108","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,24]],"date-time":"2025-02-24T09:18:36Z","timestamp":1740388716000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c02108"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,2]]},"references-count":70,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2025,2,24]]}},"alternative-id":["10.1021\/acs.jcim.4c02108"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c02108","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,2]]}}}