{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T20:29:18Z","timestamp":1776025758389,"version":"3.50.1"},"reference-count":31,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2020,8,18]],"date-time":"2020-08-18T00:00:00Z","timestamp":1597708800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,8,18]],"date-time":"2020-08-18T00:00:00Z","timestamp":1597708800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,8,18]],"date-time":"2020-08-18T00:00:00Z","timestamp":1597708800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100004325","name":"AstraZeneca","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004325","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/L015722\/1"],"award-info":[{"award-number":["EP\/L015722\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004330","name":"GlaxoSmithKline","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004330","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007112","name":"University of Cape Town","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100007112","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001342","name":"Department of Science and Technology, Republic of South Africa","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001342","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001321","name":"National Research Foundation","doi-asserted-by":"publisher","award":["449130"],"award-info":[{"award-number":["449130"]}],"id":[{"id":"10.13039\/501100001321","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010761","name":"Syngenta International","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010761","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001322","name":"South African Medical Research Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,11,23]]},"DOI":"10.1021\/acs.jcim.0c00206","type":"journal-article","created":{"date-parts":[[2020,8,18]],"date-time":"2020-08-18T21:37:10Z","timestamp":1597786630000},"page":"5290-5295","source":"Crossref","is-referenced-by-count":14,"title":["BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3277-4022","authenticated-orcid":true,"given":"Tharindu","family":"Senapathi","sequence":"first","affiliation":[{"name":"Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Miroslav","family":"Suruzhon","sequence":"additional","affiliation":[{"name":"School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1467-5741","authenticated-orcid":true,"given":"Christopher B.","family":"Barnett","sequence":"additional","affiliation":[{"name":"Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2639-2746","authenticated-orcid":true,"given":"Jonathan","family":"Essex","sequence":"additional","affiliation":[{"name":"School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9898-3708","authenticated-orcid":true,"given":"Kevin J.","family":"Naidoo","sequence":"additional","affiliation":[{"name":"Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa"},{"name":"Institute of Infectious Disease and Molecular Medicine, Faculty of Health Science, University of Cape Town, Rondebosch 7701, South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2020,8,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btz107"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1186\/gb-2010-11-8-r86"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky379"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21450"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9363-3"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.01.011"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.5936\/csbj.201302011"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja103766w"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ct500161f"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-3011.1972.tb03419.x"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00105"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jp984217f"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9689-8"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.1472510"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2852"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ct900587b"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01158"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9840-9"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC03754C"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.4008987"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwq085"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2016.08.042"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jo0512608"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.8b01763"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00206","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T10:40:21Z","timestamp":1681814421000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00206"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,8,18]]},"references-count":31,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2020,11,23]]}},"alternative-id":["10.1021\/acs.jcim.0c00206"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00206","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,8,18]]}}}