{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T05:16:42Z","timestamp":1775020602011,"version":"3.50.1"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2023,5,10]],"date-time":"2023-05-10T00:00:00Z","timestamp":1683676800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,5,10]],"date-time":"2023-05-10T00:00:00Z","timestamp":1683676800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,5,10]],"date-time":"2023-05-10T00:00:00Z","timestamp":1683676800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001711","name":"Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung","doi-asserted-by":"publisher","award":["200021_204795"],"award-info":[{"award-number":["200021_204795"]}],"id":[{"id":"10.13039\/501100001711","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001711","name":"Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung","doi-asserted-by":"publisher","award":["40B2-0_203628"],"award-info":[{"award-number":["40B2-0_203628"]}],"id":[{"id":"10.13039\/501100001711","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001943","name":"Partnership for Advanced Computing in Europe AISBL","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001943","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021847","name":"Centro Svizzero di Calcolo Scientifico","doi-asserted-by":"publisher","award":["prt126"],"award-info":[{"award-number":["prt126"]}],"id":[{"id":"10.13039\/501100021847","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021847","name":"Centro Svizzero di Calcolo Scientifico","doi-asserted-by":"publisher","award":["s1107"],"award-info":[{"award-number":["s1107"]}],"id":[{"id":"10.13039\/501100021847","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["440719683"],"award-info":[{"award-number":["440719683"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["GRK1910"],"award-info":[{"award-number":["GRK1910"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100022273","name":"Gauss Centre for Supercomputing","doi-asserted-by":"publisher","award":["pr74su"],"award-info":[{"award-number":["pr74su"]}],"id":[{"id":"10.13039\/501100022273","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001652","name":"Friedrich-Alexander-Universit?t Erlangen-N?rnberg","doi-asserted-by":"publisher","award":["b126dc"],"award-info":[{"award-number":["b126dc"]}],"id":[{"id":"10.13039\/501100001652","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Federal and Bavarian state authorities"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,5,22]]},"DOI":"10.1021\/acs.jcim.3c00208","type":"journal-article","created":{"date-parts":[[2023,5,10]],"date-time":"2023-05-10T20:45:55Z","timestamp":1683751555000},"page":"3105-3117","source":"Crossref","is-referenced-by-count":17,"title":["General Metadynamics Protocol To Simulate Activation\/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor"],"prefix":"10.1021","volume":"63","author":[{"given":"Jacqueline C.","family":"Calder\u00f3n","sequence":"first","affiliation":[{"name":"Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, 91052 Erlangen, Germany"}]},{"given":"Passainte","family":"Ibrahim","sequence":"additional","affiliation":[{"name":"Institute of Medical Physics and Biophysics, Faculty of Medicine, University of Leipzig, Leipzig 04107, Germany"}]},{"given":"Dorothea","family":"Gobbo","sequence":"additional","affiliation":[{"name":"Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland"},{"name":"Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4831-5039","authenticated-orcid":true,"given":"Francesco Luigi","family":"Gervasio","sequence":"additional","affiliation":[{"name":"Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland"},{"name":"Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland"},{"name":"Chemistry Department, University College London, WC1H 0AJ London, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7931-4659","authenticated-orcid":true,"given":"Timothy","family":"Clark","sequence":"additional","affiliation":[{"name":"Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, 91052 Erlangen, Germany"}]}],"member":"316","published-online":{"date-parts":[[2023,5,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ygeno.2006.04.001"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.178"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(20)79672-9"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1152\/physiol.00002.2010"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biochem-060614-033910"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03376-8"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1124\/pr.118.015552"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-021-00668-3"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ja910700y"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1006689"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1821"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja404391q"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1614538113"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2019.04.002"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1110499108"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1810316115"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2013364117"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.5109531"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.60715"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.9b00842"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1002193"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201602729"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/71\/12\/126601"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/s42254-020-0153-0"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ja062463w"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jp054359r"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1921851117"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/bi901494n"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00772"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00604"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2009.05.011"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00752"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34765-w"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2007.06.003"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2009.02.006"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuropharm.2020.107967"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/nature10361"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.50279"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1111\/febs.15783"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)81509-0"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ml4004843"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/0014-5793(92)80948-g"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)80035-7"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.949"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.685"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M310888200"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201603766"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1007\/s12551-020-00772-8"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1038\/s41589-019-0457-5"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2020.11.005"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-15864-y"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/jp504920s"},{"key":"ref60\/cit60","volume-title":"AMBER 2018","author":"Case D. A.","year":"2018"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00208","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00208","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,5,22]],"date-time":"2023-05-22T08:11:10Z","timestamp":1684743070000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00208"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,5,10]]},"references-count":62,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2023,5,22]]}},"alternative-id":["10.1021\/acs.jcim.3c00208"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00208","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,5,10]]}}}