{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:37:41Z","timestamp":1772127461025,"version":"3.50.1"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2022,12,20]],"date-time":"2022-12-20T00:00:00Z","timestamp":1671494400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,12,20]],"date-time":"2022-12-20T00:00:00Z","timestamp":1671494400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,12,20]],"date-time":"2022-12-20T00:00:00Z","timestamp":1671494400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001700","name":"Ministry of Education, Culture, Sports, Science and Technology","doi-asserted-by":"publisher","award":["20K03883"],"award-info":[{"award-number":["20K03883"]}],"id":[{"id":"10.13039\/501100001700","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008608","name":"Sumitomo Foundation","doi-asserted-by":"publisher","award":["190636"],"award-info":[{"award-number":["190636"]}],"id":[{"id":"10.13039\/100008608","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP21am0101109"],"award-info":[{"award-number":["JP21am0101109"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP22ama121023"],"award-info":[{"award-number":["JP22ama121023"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,1,9]]},"DOI":"10.1021\/acs.jcim.2c00946","type":"journal-article","created":{"date-parts":[[2022,12,20]],"date-time":"2022-12-20T22:25:20Z","timestamp":1671575120000},"page":"240-250","source":"Crossref","is-referenced-by-count":9,"title":["Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2470-0859","authenticated-orcid":true,"given":"Kei","family":"Moritsugu","sequence":"first","affiliation":[{"name":"Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehirocho, Tsurumi, Yokohama, Kanagawa230-0045, Japan"},{"name":"Graduate School of Science, Osaka Metropolitan University, 1-2 Gakuencho,\rNaka-ku, Sakai, Osaka599-8570, Japan"}]},{"given":"Toru","family":"Ekimoto","sequence":"additional","affiliation":[{"name":"Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehirocho, Tsurumi, Yokohama, Kanagawa230-0045, Japan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3199-6931","authenticated-orcid":true,"given":"Mitsunori","family":"Ikeguchi","sequence":"additional","affiliation":[{"name":"Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehirocho, Tsurumi, Yokohama, Kanagawa230-0045, Japan"}]},{"given":"Akinori","family":"Kidera","sequence":"additional","affiliation":[{"name":"Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehirocho, Tsurumi, Yokohama, Kanagawa230-0045, Japan"}]}],"member":"316","published-online":{"date-parts":[[2022,12,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1134"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2020.127377"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.12.005"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.coviro.2021.04.006"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","unstructured":"Tan, K.; Maltseva, N. I.; Welk, L. F.; Jedrzejczak, R. P.; Joachimiak, A.The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation, 2020. http:\/\/www.rcsb.org\/structure\/6XOA.","DOI":"10.2210\/pdb6xoa\/pdb"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-19662-4"},{"key":"ref7\/cit7","unstructured":"Ferre, R. A.; Liu, W.; Ryan, K.; Grodsky, N.; Gajiwala, K. S.SARS coronavirus-2 main protease dimer auto-processes N-terminus in cis and C-terminus in trans, 2021. http:\/\/www.rcsb.org\/structure\/7LMC."},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.1c00237"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2021.167118"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1107\/s2052252521010113"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","unstructured":"Noske, G. D.; Song, Y.; Fernandes, R. S.; Oliva, G.; Godoy, A. S. Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide, 2022. http:\/\/www.rcsb.org\/structure\/7S82.","DOI":"10.2210\/pdb7s82\/pdb"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2117142119"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/s0006-291x(67)80055-x"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/cr950025u"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2021.128263"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1126\/science.abl4784"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2021.167324"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2020.06.007"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2016.123"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-01163-6"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2020.06.022"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2082"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2015.18"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/s0006-3495(96)79552-8"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.6b01502"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033834"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1128\/jvi.02114-07"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/S0076-6879(03)74020-8"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2013.10.034"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0131583"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.2142\/biophysico.16.0_232"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/prot.25043"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.3456985"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1177\/10943420211006452"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2017.11.352"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00968"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","unstructured":"Pratt, A. J.; Su\u00e1rez, E.; Zuckerman, D. M.; Chong, L. T.Extensive Evaluation of Weighted Ensemble Strategies for Calculating Rate Constants and Binding Affinities of Molecular Association\/Dissociation Processes. 2019, bioRxiv:671172v1. https:\/\/www.biorxiv.org\/content\/10.1101\/671172v1.","DOI":"10.1101\/671172"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1039\/c8sc04811h"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01540"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ja074222+"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.ac120.016154"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/7\/1\/026"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0712158105"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abk0627"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.100.188103"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.160259697"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00946","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00946","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T07:57:14Z","timestamp":1682409434000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00946"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,12,20]]},"references-count":51,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2023,1,9]]}},"alternative-id":["10.1021\/acs.jcim.2c00946"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00946","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2022.06.08.495396","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,12,20]]}}}