{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T14:40:09Z","timestamp":1778078409002,"version":"3.51.4"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"11","license":[{"start":{"date-parts":[[2018,11,26]],"date-time":"2018-11-26T00:00:00Z","timestamp":1543190400000},"content-version":"vor","delay-in-days":38,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["EXC 310\/2"],"award-info":[{"award-number":["EXC 310\/2"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008316","name":"Baden-W?rttemberg Stiftung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008316","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003542","name":"Ministerium f?r Wissenschaft, Forschung und Kunst Baden-W?rttemberg","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003542","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,11,26]]},"DOI":"10.1021\/acs.jcim.8b00581","type":"journal-article","created":{"date-parts":[[2018,10,19]],"date-time":"2018-10-19T21:18:31Z","timestamp":1539983911000},"page":"2305-2318","source":"Crossref","is-referenced-by-count":6,"title":["Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain"],"prefix":"10.1021","volume":"58","author":[{"given":"Daniel","family":"Markthaler","sequence":"first","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, D-70569 Stuttgart, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hamzeh","family":"Kraus","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, D-70569 Stuttgart, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4366-6120","authenticated-orcid":true,"given":"Niels","family":"Hansen","sequence":"additional","affiliation":[{"name":"Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, D-70569 Stuttgart, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2018,10,19]]},"reference":[{"key":"ref1\/cit1a","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201510054"},{"key":"ref1\/cit1b","doi-asserted-by":"crossref","first-page":"7490","DOI":"10.1002\/ange.201510054","volume":"128","year":"2016","journal-title":"Angew. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2016.12.007"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1126\/science.2649980"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ja045934s"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nature02611"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.09.014"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-042910-155255"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/S0092-8674(00)80273-1"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2001.4873"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1063\/1.2404954"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1126\/science.1187409"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/bi0022036"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.01.051"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20090"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ct1006407"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-011-0700-9"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","unstructured":"Berendsen, H.; Postma, J.; van Gunsteren, W.; Hermans, J. In  Intermolecular Forces; Pullmann, B., Ed. Reidel: Dordrecht, the Netherlands, 1981; pp 331\u2013342.","DOI":"10.1007\/978-94-015-7658-1_21"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.2730508"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1063\/1.2913050"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21954"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jp204303a"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2011.12.014"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/1.1472510"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01123-9"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s008940100045"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/bip.10020"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1080\/00268978400101201"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.31.1695"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1080\/00268979600100761"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1080\/00268978300102851"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ct700200b"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.06.003"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref43\/cit43","volume-title":"Computer Simulation Using Particles","author":"Eastwood J.","year":"1981"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ct2003622"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.824126"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref47\/cit47","unstructured":"https:\/\/github.com\/choderalab\/pymbar (accessed January 8, 2018)."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(76)90078-4"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9840-9"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24488"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzg103"},{"key":"ref53\/cit53","unstructured":"GROMACS Version 2016.5 Reference Manual; 2018."},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1994.1430"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1110\/ps.8.4.841"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.221467198"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/bi00437a058"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/bi00107a010"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21450"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.1610"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00581","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00581","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T23:03:54Z","timestamp":1682550234000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00581"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,10,19]]},"references-count":61,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2018,11,26]]}},"alternative-id":["10.1021\/acs.jcim.8b00581"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00581","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,10,19]]}}}