{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,4]],"date-time":"2025-11-04T10:37:04Z","timestamp":1762252624406,"version":"3.37.3"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"11","funder":[{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["NORTE-01-0145-FEDER-000024","POCI\/01\/0145\/FEDER\/007728"],"award-info":[{"award-number":["NORTE-01-0145-FEDER-000024","POCI\/01\/0145\/FEDER\/007728"]}],"id":[{"id":"10.13039\/501100008530","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":["EXCLII\/QEQCOM\/0394\/2012","SFRH\/BD\/95962\/2013","UID\/MULTI\/04378\/2013"],"award-info":[{"award-number":["EXCLII\/QEQCOM\/0394\/2012","SFRH\/BD\/95962\/2013","UID\/MULTI\/04378\/2013"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2017,11,14]]},"DOI":"10.1021\/acs.jctc.7b00768","type":"journal-article","created":{"date-parts":[[2017,10,10]],"date-time":"2017-10-10T02:30:06Z","timestamp":1507602606000},"page":"5486-5495","source":"Crossref","is-referenced-by-count":33,"title":["Influence of Frozen Residues on the Exploration of the PES of Enzyme Reaction Mechanisms"],"prefix":"10.1021","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1123-0413","authenticated-orcid":true,"given":"Ana R.","family":"Calixto","sequence":"first","affiliation":[{"name":"UCIBIO, REQUIMTE,\rDepartamento de Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7554-8324","authenticated-orcid":true,"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE,\rDepartamento de Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Pedro A.","family":"Fernandes","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE,\rDepartamento de Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2017,10,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr0503106"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ar9701225"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ar0001665"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22654"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1521020113"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1601276113"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.5b00923"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1281"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(76)90311-9"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1126\/science.1088172"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/cr050293k"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(05)03611-1"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1080\/01442350903495417"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ar7001045"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp41180f"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1173"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs15297e"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3390\/ijms15010401"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.85"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802019"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10156"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/s00775-009-0511-y"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0199-9"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00241E"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ja00540a008"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.10"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.55.2471"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jp037651c"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/cr5004419"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.5b01928"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201600305"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/cs500497f"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP07014K"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1039\/C6CY00356G"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.6b00267"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp43968b"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9786-3"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ja2114568"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP03857F"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1039\/b503887a"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2015.06.011"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160911"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(98)00475-8"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/13.2.105"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/2211-5463.12072"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.06.064"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2007.12.011"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.19.060190.001201"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bb.20.060191.001503"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b06856"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(96)04875-0"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(02)75209-0"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1126\/science.2686029"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ar000184m"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/bi00197a040"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(02)00720-7"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/bi00097a015"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2008.01.032"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/jp200565w"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.5b00759"},{"key":"ref62\/cit62","unstructured":"Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.Gaussian 09, revision D.01;Gaussian. Inc.:Wallingford, CT, 2009."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"ref68\/cit68","unstructured":"Ochterski, J. W.Thermochemistry in Gaussian;Gaussian, Inc., 2000; pp1\u201319."},{"volume-title":"Molecular Thermodynamics","year":"1999","author":"McQuarrie D. A.","key":"ref69\/cit69"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.7b00768","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T03:52:40Z","timestamp":1682481160000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.7b00768"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,10,25]]},"references-count":69,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2017,11,14]]}},"alternative-id":["10.1021\/acs.jctc.7b00768"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.7b00768","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"type":"print","value":"1549-9618"},{"type":"electronic","value":"1549-9626"}],"subject":[],"published":{"date-parts":[[2017,10,25]]}}}