{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T11:13:45Z","timestamp":1792840425098,"version":"4.5.0"},"reference-count":99,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T00:00:00Z","timestamp":1611619200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T00:00:00Z","timestamp":1611619200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T00:00:00Z","timestamp":1611619200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0012432"],"award-info":[{"award-number":["DE-SC0012432"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,2,22]]},"DOI":"10.1021\/acs.jcim.0c01236","type":"journal-article","created":{"date-parts":[[2021,1,26]],"date-time":"2021-01-26T13:32:44Z","timestamp":1611667964000},"page":"810-818","source":"Crossref","is-referenced-by-count":12,"title":["An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9491-0686","authenticated-orcid":true,"given":"Steven W.","family":"Rick","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gregory J.","family":"Schwing","sequence":"additional","affiliation":[{"name":"Department of Computer Science, University of New Orleans, New Orleans, Louisiana 70148, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christopher M.","family":"Summa","sequence":"additional","affiliation":[{"name":"Department of Computer Science, University of New Orleans, New Orleans, Louisiana 70148, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,1,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.66"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/bm401406e"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(96)79552-8"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033834"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1063\/1.1755656"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.68.9"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1063\/1.462133"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1209\/0295-5075\/19\/6\/002"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.65.1604"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01123-9"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-042910-155255"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.3390\/e16010163"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.10.019"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1004619"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/1.2944250"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1121"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","unstructured":"Bowers, K. J.; Chow, E.; Xu, H.; Dror, R. O.; Eastwood, M. P.; Gregersen, B. A.; Klepeis, J. L.; Kolossvary, I.; Moraes, M. A.; Sacerdoti, F. D.; Salmon, J. K.; Shan, Y.; Shaw, D. E.Proceedings of the 2006 ACM\/IEEE conference on Supercomputing; Association for Computing Machinery: Tampa, Florida, 2006, pp. 84\u2013es.","DOI":"10.1145\/1188455.1188544"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04531J"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.1472510"},{"key":"ref27\/cit27","first-page":"43","author":"Smith M.","year":"2020","journal-title":"ChemRxiv"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jp045073+"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.2404954"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)00999-4"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.63.010902"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.1358861"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10181"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/1.1456504"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/S0378-4371(01)00656-2"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.058305"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.1624822"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.1766015"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jp045437y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0506346102"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jp060365r"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21258"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.96.028105"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2431807"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408415"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.2780152"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.80.056703"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0900406106"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jp300366j"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.phpro.2015.07.121"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.4932341"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1007\/s008940100045"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24030"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-7811-3_5"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.63.1195"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-4655(00)00215-0"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(00)01262-8"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.61.5473"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.1416491"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.1565329"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/jp045294f"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ct050207o"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/ct0502864"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/ct100281c"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ct1002913"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23427"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.3259049"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0704418104"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/ct7003337"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21355"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1063\/1.3249608"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.92.19.8926"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.250473497"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/bi049113b"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1039\/b716554d"},{"key":"ref79\/cit79","unstructured":"http:\/\/folding.bmc.uu.se\/remd\/."},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M809085200"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/jp003919d"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/ja00316a012"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360221211"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(19990215)34:3<269::AID-PROT1>3.0.CO;2-3"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1063\/1.2816560"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/ct800016r"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1137\/110853145"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1063\/1.3617250"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1063\/1.4904890"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00660"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1063\/1.5027409"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1063\/1.5078615"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/jp204407d"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01236","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,23]],"date-time":"2024-08-23T00:43:44Z","timestamp":1724373824000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01236"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,26]]},"references-count":99,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2021,2,22]]}},"alternative-id":["10.1021\/acs.jcim.0c01236"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01236","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,26]]}}}