{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T13:31:45Z","timestamp":1776087105288,"version":"3.50.1"},"reference-count":63,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2019,3,25]],"date-time":"2019-03-25T00:00:00Z","timestamp":1553472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,3,25]],"date-time":"2019-03-25T00:00:00Z","timestamp":1553472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,3,25]],"date-time":"2019-03-25T00:00:00Z","timestamp":1553472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/QEQCOM\/5904\/2014"],"award-info":[{"award-number":["PTDC\/QEQCOM\/5904\/2014"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BPD\/110491\/2015"],"award-info":[{"award-number":["SFRH\/BPD\/110491\/2015"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["UID\/MULTI\/00612\/2013"],"award-info":[{"award-number":["UID\/MULTI\/00612\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["UID\/MULTI\/04046\/2019"],"award-info":[{"award-number":["UID\/MULTI\/04046\/2019"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["UID\/MULTI\/00612\/2019"],"award-info":[{"award-number":["UID\/MULTI\/00612\/2019"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/QUI-OUT\/29441\/2017"],"award-info":[{"award-number":["PTDC\/QUI-OUT\/29441\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["IF\/00069\/2014\/CP1216\/CT0006"],"award-info":[{"award-number":["IF\/00069\/2014\/CP1216\/CT0006"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["LISBOA-01-0145-FEDER-007660"],"award-info":[{"award-number":["LISBOA-01-0145-FEDER-007660"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2019,5,14]]},"DOI":"10.1021\/acs.jctc.9b00030","type":"journal-article","created":{"date-parts":[[2019,3,25]],"date-time":"2019-03-25T19:49:58Z","timestamp":1553543398000},"page":"3108-3116","source":"Crossref","is-referenced-by-count":22,"title":["A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method"],"prefix":"10.1021","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6620-0484","authenticated-orcid":true,"given":"Diogo","family":"Vila-Vi\u00e7osa","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"},{"name":"University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, Portugal"}]},{"given":"Pedro B. P. S.","family":"Reis","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"},{"name":"University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7044-1210","authenticated-orcid":true,"given":"Ant\u00f3nio M.","family":"Baptista","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologia Qu\u00edmica e Biol\u00f3gica Ant\u00f3nio Xavier, Universidade Nova de Lisboa, Av. da Rep\u00fablica, 2780-157 Oeiras, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4232-2556","authenticated-orcid":true,"given":"Chris","family":"Oostenbrink","sequence":"additional","affiliation":[{"name":"Department of Material Sciences and Process Engineering, Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences Vienna, Muthgasse 18, A-1190 Vienna, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6923-8744","authenticated-orcid":true,"given":"Miguel","family":"Machuqueiro","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica e Bioqu\u00edmica, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade de Lisboa, 1749-016 Lisboa, Portugal"},{"name":"University of Lisboa, Faculty of Sciences, BioISI - Biosystems & Integrative Sciences Institute, Lisboa, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2019,3,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-5193(71)90019-1"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00172a038"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(82)90505-8"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/bi00496a010"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.19.060190.001505"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340150304"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/S0959-440X(00)00197-4"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.2741\/1187"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(01)76091-2"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btv607"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/bi00452a029"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.88.13.5804"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jp002763e"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jp052259f"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1177\/109434209400800106"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(199704)27:4<523::AID-PROT6>3.0.CO;2-B"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/1.1370959"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.1497164"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10046"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2004.03.031"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20128"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20139"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jp056456q"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/1.2731781"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ct200061r"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/prot.23176"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct200146j"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct300512h"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct401042b"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct501101f"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.10.019"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20725"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/la403398n"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ct9005294"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1139\/cjc-2013-0010"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01123-9"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.1308516"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct500175m"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-3302-0","volume-title":"Cooperativity and Regulation in Biochemical Processes","author":"Ben-Naim A.","year":"2001"},{"key":"ref40\/cit40","volume-title":"Handbook of Chemistry and Physics","author":"Haynes W. M.","year":"2017"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(94)80900-2"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22886"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.1699114"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2888998"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"ref46\/cit46","unstructured":"Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press, 1987; pp 191\u2013198."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00102"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20090"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-011-0700-9"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.7b01708"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360230807"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.469273"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.1379764"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.1161"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540090407"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21923"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/prot.23115"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/bi00839a052"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/bi00839a053"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.2790427"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01114"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.9b00030","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T00:02:24Z","timestamp":1682467344000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.9b00030"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,3,25]]},"references-count":63,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2019,5,14]]}},"alternative-id":["10.1021\/acs.jctc.9b00030"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.9b00030","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,3,25]]}}}