{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T11:33:03Z","timestamp":1787311983375,"version":"build-2736575974"},"reference-count":83,"publisher":"American Chemical Society (ACS)","issue":"23","license":[{"start":{"date-parts":[[2025,11,25]],"date-time":"2025-11-25T00:00:00Z","timestamp":1764028800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["R01-AI148740"],"award-info":[{"award-number":["R01-AI148740"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2025,12,9]]},"DOI":"10.1021\/acs.jctc.5c01197","type":"journal-article","created":{"date-parts":[[2025,11,25]],"date-time":"2025-11-25T06:19:16Z","timestamp":1764051556000},"page":"12317-12327","source":"Crossref","is-referenced-by-count":2,"title":["Weighted Ensemble Simulations Reveal Novel Conformations and Modulator Effects in Hepatitis B Virus Capsid Assembly"],"prefix":"10.1021","volume":"21","author":[{"given":"Diane L.","family":"Lynch","sequence":"first","affiliation":[{"name":"School of Physics","place":["Atlanta, United States"]},{"name":"Georgia Institute of Technology","place":["Atlanta, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anna","family":"Pavlova","sequence":"additional","affiliation":[{"name":"School of Physics","place":["Atlanta, United States"]},{"name":"Georgia Institute of Technology","place":["Atlanta, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zixing","family":"Fan","sequence":"additional","affiliation":[{"name":"Interdisciplinary Bioengineering Graduate Program","place":["Atlanta, United States"]},{"name":"Georgia Institute of Technology","place":["Atlanta, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1510-7842","authenticated-orcid":true,"given":"James C.","family":"Gumbart","sequence":"additional","affiliation":[{"name":"School of Physics","place":["Atlanta, United States"]},{"name":"Georgia Institute of Technology","place":["Atlanta, United States"]},{"name":"School of Chemistry & Biochemistry","place":["Atlanta, United States"]},{"name":"Georgia Institute of Technology","place":["Atlanta, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,11,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-virology-011921-064653"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00279"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07153-1"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00116"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-36956-5"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2018.3795"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2023.2239701"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.3390\/v13061124"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.coph.2016.08.004"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.8b00337"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.00933-06"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/jcm11051349"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.3c00479"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/bi991611a"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/bi0261645"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.32478"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c02040"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.46.9.3057-3060.2002"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2007.06.014"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1126\/science.1077215"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.01360-08"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.02033-09"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2018.02.038"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00010"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.4.1.1583"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ct5010406"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00160"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00185"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00501"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2023.01.036"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033834"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ct401065r"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.6b01502"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04811H"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2018.01.014"},{"key":"ref36\/cit36","unstructured":"Dixon, T.; Lotz, S. D.; Dickson, A.\n                      Computational Methods for Estimating the Kinetic Parameters of Biological Systems\n                      ; Springer: US, 2021; pp 325\u2013334."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b10735"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-021-00758-3"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1177\/10943420221128233"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2420371122"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01540"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2023.09.012"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01154"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2025-jtppp"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.jbc.2024.107606"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00478"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0069729"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2013.06.013"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1513803112"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/5.0022802"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.470648"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct5010615"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.5.1.1655"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.08.015"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.21105\/joss.03021"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu822"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00730"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","DOI":"10.1002\/9780470316979","volume-title":"Directional Statistics","author":"Mardia K. V.","year":"1999"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.4998259"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-021-00433-2"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00391"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1063\/1.3306345"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.0c10724"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01136"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/5.0276623"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00919"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c00274"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/jm0300330"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01354"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00136"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b11491"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01010"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1016\/j.ecoenv.2022.113323"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c01197","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.5c01197","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:10:33Z","timestamp":1765278633000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.5c01197"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,25]]},"references-count":83,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2025,12,9]]}},"alternative-id":["10.1021\/acs.jctc.5c01197"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.5c01197","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2025.03.15.643452","asserted-by":"object"}]},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,25]]}}}