{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,28]],"date-time":"2026-10-28T05:43:10Z","timestamp":1793166190667,"version":"4.5.0"},"reference-count":37,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2021,4,30]],"date-time":"2021-04-30T00:00:00Z","timestamp":1619740800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,4,30]],"date-time":"2021-04-30T00:00:00Z","timestamp":1619740800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,4,30]],"date-time":"2021-04-30T00:00:00Z","timestamp":1619740800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000928","name":"Welch Foundation","doi-asserted-by":"publisher","award":["F-1896"],"award-info":[{"award-number":["F-1896"]}],"id":[{"id":"10.13039\/100000928","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010661","name":"Horizon 2020 Framework Programme","doi-asserted-by":"publisher","award":["814426"],"award-info":[{"award-number":["814426"]}],"id":[{"id":"10.13039\/100010661","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM59796"],"award-info":[{"award-number":["GM59796"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2021,6,10]]},"DOI":"10.1021\/acs.jpcb.1c00264","type":"journal-article","created":{"date-parts":[[2021,4,30]],"date-time":"2021-04-30T22:29:32Z","timestamp":1619821772000},"page":"5706-5715","source":"Crossref","is-referenced-by-count":32,"title":["Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning"],"prefix":"10.1021","volume":"125","author":[{"given":"Brajesh","family":"Narayan","sequence":"first","affiliation":[{"name":"School of Physics, University College Dublin, Belfield, Dublin 4, Ireland"},{"name":"Institute for Discovery, University College Dublin, Belfield, Dublin 4, Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9861-1157","authenticated-orcid":true,"given":"Nicolae-Viorel","family":"Buchete","sequence":"additional","affiliation":[{"name":"School of Physics, University College Dublin, Belfield, Dublin 4, Ireland"},{"name":"Institute for Discovery, University College Dublin, Belfield, Dublin 4, Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7849-415X","authenticated-orcid":true,"given":"Ron","family":"Elber","sequence":"additional","affiliation":[{"name":"Oden Institute for Computational Engineering and Science, Department of Chemistry, University of Texas at Austin, Austin Texas 78712, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,4,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1075762"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1177\/1947601912458584"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2007.01.015"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ja405939x"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ja504146x"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0008470"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1004578"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.2891"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M801337200"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200502770"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1214330110"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2012.02.018"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-121219-081528"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2019.129508"},{"key":"ref15\/cit15","first-page":"215","volume-title":"Prog. Mol. Biol. Transl. Sci.","volume":"170","author":"Narayan B.","year":"2020"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1063\/5.0008028"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/5.0021953"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583517000063"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1063\/1.4913399"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.3390\/e19050219"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00678"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444906047287"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2016.11.971"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.445675"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0903809106"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.4827495"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.2716389"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.4811366"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jp300788e"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02047"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(81)90087-5"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.89.22.10915"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b07419"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1919221117"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00739"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.1c00264","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T12:25:24Z","timestamp":1682598324000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.1c00264"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,30]]},"references-count":37,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2021,6,10]]}},"alternative-id":["10.1021\/acs.jpcb.1c00264"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.1c00264","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,30]]}}}