{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T15:21:29Z","timestamp":1777130489538,"version":"3.51.4"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"4","funder":[{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient?ficas y T?cnicas","doi-asserted-by":"publisher","award":["PIP 112 201101 0085"],"award-info":[{"award-number":["PIP 112 201101 0085"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003329","name":"Ministerio de Econom?a y Competitividad","doi-asserted-by":"publisher","award":["SAF2015-68749-R"],"award-info":[{"award-number":["SAF2015-68749-R"]}],"id":[{"id":"10.13039\/501100003329","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003074","name":"Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica","doi-asserted-by":"publisher","award":["PICTO-2012-0057"],"award-info":[{"award-number":["PICTO-2012-0057"]}],"id":[{"id":"10.13039\/501100003074","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005363","name":"Universidad de Buenos Aires","doi-asserted-by":"publisher","award":["UBACyT012"],"award-info":[{"award-number":["UBACyT012"]}],"id":[{"id":"10.13039\/501100005363","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Ministerio de Modernizaci?n"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2017,4,24]]},"DOI":"10.1021\/acs.jcim.6b00678","type":"journal-article","created":{"date-parts":[[2017,3,20]],"date-time":"2017-03-20T17:43:43Z","timestamp":1490031823000},"page":"846-863","source":"Crossref","is-referenced-by-count":100,"title":["Molecular Dynamics in Mixed Solvents Reveals Protein\u2013Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions"],"prefix":"10.1021","volume":"57","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3350-1576","authenticated-orcid":true,"given":"Juan Pablo","family":"Arcon","sequence":"first","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7859-7300","authenticated-orcid":true,"given":"Lucas A.","family":"Defelipe","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Carlos P.","family":"Modenutti","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elias D.","family":"L\u00f3pez","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2867-5005","authenticated-orcid":false,"given":"Daniel","family":"Alvarez-Garcia","sequence":"additional","affiliation":[{"name":"Discngine, 33 rue du Fauburg Saint-Antoine, 75011 Paris, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0281-1347","authenticated-orcid":false,"given":"Xavier","family":"Barril","sequence":"additional","affiliation":[{"name":"Institut\rde Biomedicina de la Universitat de Barcelona (IBUB) and Facultat\rde Farm\u00e0cia, Universitat de Barcelona, Av. Joan XXIII s\/n, 08028 Barcelona, Spain"},{"name":"Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, 08010 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adri\u00e1n G.","family":"Turjanski","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7911-9340","authenticated-orcid":true,"given":"Marcelo A.","family":"Mart\u00ed","sequence":"additional","affiliation":[{"name":"Departamento\rde Qu\u00edmica Biol\u00f3gica e IQUIBICEN-CONICET, Facultad de\rCiencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabell\u00f3n 2, C1428EHA Ciudad de Buenos Aires, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2017,3,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/jm100112j"},{"key":"ref2\/cit2","first-page":"1","volume-title":"Advances in Protein Chemistry and Structural Biology","volume":"16","author":"Medina-Franco J. L.","year":"2014"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1126\/science.287.5460.1960"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddstr.2011.06.004"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2010.06.001"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/S0076-6879(10)80009-6"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3390\/ijms17020144"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0096-0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.01.039"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/14.1.47"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nbt0397-264"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1126\/science.274.5292.1531"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22393"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-381274-2.00004-2"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jm801385d"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1000435"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ct300117j"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja1079332"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btv411"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ja0771033"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ci200620h"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ct401110x"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2011.534452"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/S1074-5521(96)90164-7"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/B612449F"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwu102"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1007\/978-1-61779-465-0_24","volume-title":"Computational Drug Discovery and Design","volume":"819","author":"Li Z.","year":"2012"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201402207"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jm5010418"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ci4005628"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ml100026a"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ct500201y"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-10-168"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref36\/cit36","volume-title":"Amber 12","author":"Case D. A.","year":"2012"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct200909j"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ct400314y"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jp901196n"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0610202104"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cws147"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2015.043"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ci100275a"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b03515"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ci500691p"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23026"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1303186110"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6b00678","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T21:02:11Z","timestamp":1681765331000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6b00678"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,3,31]]},"references-count":50,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2017,4,24]]}},"alternative-id":["10.1021\/acs.jcim.6b00678"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6b00678","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,3,31]]}}}