{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T13:51:03Z","timestamp":1775397063260,"version":"3.50.1"},"reference-count":172,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2021,8,18]],"date-time":"2021-08-18T00:00:00Z","timestamp":1629244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,8,18]],"date-time":"2021-08-18T00:00:00Z","timestamp":1629244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,8,18]],"date-time":"2021-08-18T00:00:00Z","timestamp":1629244800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100005156","name":"Alexander von Humboldt-Stiftung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100005156","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,9,27]]},"DOI":"10.1021\/acs.jcim.1c00794","type":"journal-article","created":{"date-parts":[[2021,8,18]],"date-time":"2021-08-18T10:37:06Z","timestamp":1629283026000},"page":"4521-4536","source":"Crossref","is-referenced-by-count":261,"title":["Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations"],"prefix":"10.1021","volume":"61","author":[{"given":"Sachini P.","family":"Kadaoluwa Pathirannahalage","sequence":"first","affiliation":[{"name":"School of Science, RMIT University, Melbourne, Victoria 3000, Australia"},{"name":"Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, CNRS, Lyon 69342, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2664-4368","authenticated-orcid":true,"given":"Nastaran","family":"Meftahi","sequence":"additional","affiliation":[{"name":"ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, Victoria 3000, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4472-4372","authenticated-orcid":true,"given":"Aaron","family":"Elbourne","sequence":"additional","affiliation":[{"name":"School of Science, RMIT University, Melbourne, Victoria 3000, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7274-551X","authenticated-orcid":true,"given":"Alessia C. G.","family":"Weiss","sequence":"additional","affiliation":[{"name":"Leibniz-Institut f\u00fcr Polymerforschung e.V., Hohe Stra\u00dfe 6, 01069 Dresden, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1040-2794","authenticated-orcid":true,"given":"Chris F.","family":"McConville","sequence":"additional","affiliation":[{"name":"School of Science, RMIT University, Melbourne, Victoria 3000, Australia"},{"name":"Institute for Frontier Materials, Deakin University, Geelong, Victoria 3220, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7641-6526","authenticated-orcid":true,"given":"Agilio","family":"Padua","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, CNRS, Lyon 69342, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7301-6076","authenticated-orcid":true,"given":"David A.","family":"Winkler","sequence":"additional","affiliation":[{"name":"School of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Victoria 3086, Australia"},{"name":"Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia"},{"name":"School of Pharmacy, University of Nottingham, Nottingham NG7 2QL, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8637-6057","authenticated-orcid":true,"given":"Margarida","family":"Costa Gomes","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie, Ecole Normale Sup\u00e9rieure de Lyon, CNRS, Lyon 69342, France"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0298-0183","authenticated-orcid":true,"given":"Tamar L.","family":"Greaves","sequence":"additional","affiliation":[{"name":"School of Science, RMIT University, Melbourne, Victoria 3000, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3552-8211","authenticated-orcid":true,"given":"Tu C.","family":"Le","sequence":"additional","affiliation":[{"name":"School of Engineering, RMIT University, Melbourne, Victoria 3001, Australia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1779-9176","authenticated-orcid":true,"given":"Quinn A.","family":"Besford","sequence":"additional","affiliation":[{"name":"Leibniz-Institut f\u00fcr Polymerforschung e.V., Hohe Stra\u00dfe 6, 01069 Dresden, Germany"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0904-6630","authenticated-orcid":true,"given":"Andrew J.","family":"Christofferson","sequence":"additional","affiliation":[{"name":"School of Science, RMIT University, Melbourne, Victoria 3000, Australia"},{"name":"ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, Victoria 3000, Australia"}]}],"member":"316","published-online":{"date-parts":[[2021,8,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","DOI":"10.1201\/EBK1439803561","volume-title":"Water and Life: The Unique Properies of H2O","author":"Lynden-Bell R. M.","year":"2010"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nsb0902-646"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-020-4288-9"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1800690115"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0032131"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.104.045252"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jp204204x"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2007.12.012"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00538"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00384"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00460"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00486"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.04.004"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1063\/1.5074144"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.7b01282"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcis.2020.07.090"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jced.7b00573"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00201A"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b05960"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/la3038846"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ct301018m"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.0c00295"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c04545"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.8b03131"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/C8NR09221D"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jchemed.7b00385"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci300363c"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci3003649"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx312"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23422"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26138"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00935"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jp401027c"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/la402275p"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2018.1511903"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0408037102"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.2533\/chimia.2015.104"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1007\/978-94-015-7658-1_21","volume-title":"Intermolecular Forces","author":"Berendsen H. J. C.","year":"1981"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-011-0700-9"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ja00124a002"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.1319615"},{"key":"ref45\/cit45","volume-title":"Theoretical Studies of Hydrogen Bonding","author":"Reiher W. E.","year":"1985"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340040106"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/1.2790421"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540150207"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/jp980939v"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ja00086a030"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2011.562503"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/C4SC02971B"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/jp8029902"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2012.09.028"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-016-2909-0"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.2056539"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.481505"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00093"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.1808117"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.1683075"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.1652434"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.2121687"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.2136877"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.480032"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.3663219"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2005.10.135"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.1931662"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/jp410865y"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1016\/j.physa.2014.10.072"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/jp3002383"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2020.112598"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/jp301100g"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/jp508971m"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jz500737m"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b05455"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1063\/1.5070137"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/jz501780a"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1063\/1.4960175"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00612"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-7322(02)00094-6"},{"key":"ref83\/cit83","first-page":"125","volume-title":"Annual Reports in Computational Chemistry","volume":"4","author":"Onufriev A.","year":"2008"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00485"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1347"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6528\/abd655"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-020-00429-w"},{"key":"ref88\/cit88","first-page":"547","volume-title":"Applied Cheminformatics: Achievements and Future Opportinites.","author":"Le T. C.","year":"2018"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1002\/adts.201800128"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1039\/D1SC01000J"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-28105-6"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2021.107901"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1080\/19420862.2018.1518887"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00652"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.3109\/14756366.2011.625023"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1002\/cem.2515"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1208\/s12249-019-1514-9"},{"key":"ref98\/cit98","unstructured":"Schrodinger Release 2021-3: Phase\n                      ; Schr\u00f6dinger,\nLLC: New York, NY, 2021."},{"key":"ref99\/cit99","unstructured":"SYBYL 7.0 Discovery\nSoftware Suite, Tripos Inc., St. Louis, USA, 2004."},{"key":"ref100\/cit100","unstructured":"Abadi, M.; Barham, P.; Chen, J.; Chen, Z.; Davis, A.; Dean, J.; Devin, M.; Ghemawat, S.; Irving, G.; Isard, M. In\n                      Tensorflow: A System for Large-Scale Machine Learning\n                      , 12th {USENIX} Symposium on Operating Systems Design and Implementation ({OSDI}, 2016; pp 265\u2013283."},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0166298"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"ref103\/cit103","unstructured":"Padua, A. A Tool to Build Force Field Input Files for Molecular Dynamics, 2021."},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00066"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21224"},{"key":"ref106\/cit106","unstructured":"Kohlmeyer, A.\n                      Topotools: Release 1.7\n                      , 2016."},{"key":"ref107\/cit107","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer Simulation of Liquids","author":"Allen M. P.","year":"2017"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1063\/1.2715577"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1063\/1.1734110"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1063\/1.1652015"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1063\/1.4908532"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1038\/194178b0"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2003.1227989"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1021\/ci980070d"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1021\/jm980697n"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1080\/08927020008022374"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200810173"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200810202"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00206"},{"key":"ref120\/cit120","volume-title":"CRC Handbook of Chemistry and Physics","author":"Haynes W. M.","year":"2015","edition":"96"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0510593103"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1016\/0166-6622(90)80287-E"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.6028\/jres.056.001"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1063\/1.1676831"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1063\/1.447824"},{"key":"ref126\/cit126","volume-title":"Computer Simulation Using Particles","author":"Hockney R. W.","year":"1989"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2003.08.019"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.85.15.5350"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1021\/ct500853q"},{"key":"ref131\/cit131","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b12437"},{"key":"ref132\/cit132","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b06464"},{"key":"ref133\/cit133","doi-asserted-by":"publisher","DOI":"10.1063\/1.5005581"},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.1063\/1.448553"},{"key":"ref135\/cit135","doi-asserted-by":"publisher","DOI":"10.1126\/science.265.5176.1219"},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1021\/j100373a078"},{"key":"ref137\/cit137","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(96)00058-9"},{"key":"ref138\/cit138","volume-title":"Discover Molecular Mechanics and Dynamics Simulation Package","year":"1990"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.1021\/j100086a032"},{"key":"ref140\/cit140","doi-asserted-by":"publisher","DOI":"10.1038\/nnano.2016.172"},{"key":"ref141\/cit141","doi-asserted-by":"publisher","DOI":"10.1021\/acs.langmuir.7b02692"},{"key":"ref142\/cit142","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.5b03651"},{"key":"ref143\/cit143","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp42921k"},{"key":"ref144\/cit144","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.10.019"},{"key":"ref145\/cit145","doi-asserted-by":"publisher","DOI":"10.1126\/science.aab1369"},{"key":"ref146\/cit146","doi-asserted-by":"publisher","DOI":"10.1021\/jp0477147"},{"key":"ref147\/cit147","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000061"},{"key":"ref148\/cit148","doi-asserted-by":"publisher","DOI":"10.1021\/ct800409d"},{"key":"ref149\/cit149","doi-asserted-by":"publisher","DOI":"10.1021\/ct5010406"},{"key":"ref150\/cit150","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2018.1513648"},{"key":"ref151\/cit151","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref152\/cit152","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2021.116770"},{"key":"ref153\/cit153","doi-asserted-by":"publisher","DOI":"10.1063\/1.3600337"},{"key":"ref154\/cit154","doi-asserted-by":"publisher","DOI":"10.1063\/1.4749382"},{"key":"ref155\/cit155","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp22168j"},{"key":"ref156\/cit156","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201308366"},{"key":"ref157\/cit157","doi-asserted-by":"publisher","DOI":"10.1021\/jp506098d"},{"key":"ref158\/cit158","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01123"},{"key":"ref159\/cit159","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00026"},{"key":"ref160\/cit160","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2016.09.089"},{"key":"ref161\/cit161","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01390"},{"key":"ref162\/cit162","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01320"},{"key":"ref163\/cit163","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00194"},{"key":"ref164\/cit164","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.08.004"},{"key":"ref165\/cit165","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref166\/cit166","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b03149"},{"key":"ref167\/cit167","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b02548"},{"key":"ref168\/cit168","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26111"},{"key":"ref169\/cit169","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00558"},{"key":"ref170\/cit170","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.126.236001"},{"key":"ref171\/cit171","doi-asserted-by":"publisher","DOI":"10.1063\/1.5018116"},{"key":"ref172\/cit172","doi-asserted-by":"publisher","DOI":"10.1063\/5.0026651"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00794","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T17:06:26Z","timestamp":1681751186000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00794"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,8,18]]},"references-count":172,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2021,9,27]]}},"alternative-id":["10.1021\/acs.jcim.1c00794"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00794","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2021-0dt3n","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,8,18]]}}}