{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T12:51:14Z","timestamp":1740142274766,"version":"3.37.3"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"6","funder":[{"DOI":"10.13039\/100000026","name":"National Institute on Drug Abuse","doi-asserted-by":"publisher","award":["DA041510"],"award-info":[{"award-number":["DA041510"]}],"id":[{"id":"10.13039\/100000026","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM087519"],"award-info":[{"award-number":["GM087519"]}],"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":[[2018,6,25]]},"DOI":"10.1021\/acs.jcim.8b00175","type":"journal-article","created":{"date-parts":[[2018,5,31]],"date-time":"2018-05-31T15:39:28Z","timestamp":1527781168000},"page":"1244-1252","source":"Crossref","is-referenced-by-count":4,"title":["Exploring Substrate Binding in the Extracellular Vestibule of MhsT by Atomistic Simulations and Markov Models"],"prefix":"10.1021","volume":"58","author":[{"given":"Ara M.","family":"Abramyan","sequence":"first","affiliation":[{"name":"Computational Chemistry and Molecular Biophysics Unit, National Institute on Drug Abuse - Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States"}]},{"given":"Matthias","family":"Quick","sequence":"additional","affiliation":[{"name":"Division of Molecular Therapeutics, New York State Psychiatric Institute, New York, New York 10032, United States"}]},{"given":"Catherine","family":"Xue","sequence":"additional","affiliation":[{"name":"Computational Chemistry and Molecular Biophysics Unit, National Institute on Drug Abuse - Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States"}]},{"given":"Jonathan A.","family":"Javitch","sequence":"additional","affiliation":[{"name":"Division of Molecular Therapeutics, New York State Psychiatric Institute, New York, New York 10032, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4137-096X","authenticated-orcid":true,"given":"Lei","family":"Shi","sequence":"additional","affiliation":[{"name":"Computational Chemistry and Molecular Biophysics Unit, National Institute on Drug Abuse - Intramural Research Program, National Institutes of Health, Baltimore, Maryland 21224, United States"}]}],"member":"316","published-online":{"date-parts":[[2018,5,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1124\/pr.108.000869"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nature14431"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nature03978"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nature17629"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1126\/science.1166777"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/nn.2146"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuropharm.2010.08.021"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/0014-2999(85)90314-0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M112.371765"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/nature06038"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.1602"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1126\/science.1147614"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/0014-2999(82)90333-8"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2008.05.008"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/nature09971"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.2894"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M116.757153"},{"key":"ref18\/cit18","unstructured":"Quick, M.; Abramyan, A. M.; Wiriyasermkul, P.; Weinstein, H.; Shi, L.; Javitch, J. A. The LeuT-fold Neurotransmitter:Sodium Symporter MhsT has Two Substrate Sites.  Unpublished results."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2003.12.001"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1126\/science.1164440"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0811322106"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.584383"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.622555"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm050540c"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct300400x"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.470648"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1063\/1.2714539"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.3565032"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00743"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms8653"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms13224"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.7b00094"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.4811489"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ct300878a"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00553"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1137\/110858616"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ct4009156"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jp037421y"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s11634-013-0134-6"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005948"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.625343"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.08.015"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01148"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0609573104"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/0003-2697(73)90217-0"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00175","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T00:35:21Z","timestamp":1681691721000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00175"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,5,31]]},"references-count":48,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2018,6,25]]}},"alternative-id":["10.1021\/acs.jcim.8b00175"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00175","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2018,5,31]]}}}