{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T22:58:42Z","timestamp":1777503522139,"version":"3.51.4"},"reference-count":45,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2024,3,7]],"date-time":"2024-03-07T00:00:00Z","timestamp":1709769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,3,7]],"date-time":"2024-03-07T00:00:00Z","timestamp":1709769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,3,7]],"date-time":"2024-03-07T00:00:00Z","timestamp":1709769600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000152","name":"Division of Molecular and Cellular Biosciences","doi-asserted-by":"publisher","award":["MCB-2244981"],"award-info":[{"award-number":["MCB-2244981"]}],"id":[{"id":"10.13039\/100000152","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R35 GM145213"],"award-info":[{"award-number":["R35 GM145213"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R35 GM45213"],"award-info":[{"award-number":["R35 GM45213"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,3,25]]},"DOI":"10.1021\/acs.jcim.4c00045","type":"journal-article","created":{"date-parts":[[2024,3,7]],"date-time":"2024-03-07T17:38:15Z","timestamp":1709833095000},"page":"2101-2111","source":"Crossref","is-referenced-by-count":6,"title":["Transition Path Sampling Study of Engineered Enzymes That Catalyze the Morita\u2013Baylis\u2013Hillman Reaction: Why Is Enzyme Design so Difficult?"],"prefix":"10.1021","volume":"64","author":[{"given":"Sree Ganesh","family":"Balasubramani","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Arizona, 1306 E University Blvd, Tucson, Arizona 85721, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kseniia","family":"Korchagina","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Arizona, 1306 E University Blvd, Tucson, Arizona 85721, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0308-1059","authenticated-orcid":true,"given":"Steven","family":"Schwartz","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Arizona, 1306 E University Blvd, Tucson, Arizona 85721, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,3,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ar000058i"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/bi2002289"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biochem.67.1.693"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nature13982"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201504394"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1126\/science.1152692"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2018.07.022"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201204077"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.3c02746"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1246\/bcsj.41.2815"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/cr010043d"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/cr300192h"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ol7028806"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.201500207"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/a907754e"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-021-00833-9"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/cb3006227"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00125"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.21203\/rs.3.rs-2922796\/v1"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.53.082301.113146"},{"key":"ref21\/cit21","unstructured":"Dellago, C.; Bolhuis, P. G. Advanced Computer Simulation Approaches for Soft Matter Sciences III, 2009, pp 167\u2013233."},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ja043320h"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.8b00201"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.202"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.1766014"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jp400376h"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802019"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110605"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10162"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jp9809890"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1140\/epjst\/e2015-02419-6"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/adts.202000237"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","unstructured":"Dellago, C.; Bolhuis, P. G.; Geissler, P. L. Advances in Chemical Physics; John Wiley & Sons, Ltd, 2002; Chapter 1, pp 1\u201378.","DOI":"10.1002\/0471231509.ch1"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.4965882"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.100127697"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jp984837g"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.3123162"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.2c03251"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b04515"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c01618"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1534924100"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00045","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00045","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,3,25]],"date-time":"2024-03-25T08:10:42Z","timestamp":1711354242000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00045"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,3,7]]},"references-count":45,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2024,3,25]]}},"alternative-id":["10.1021\/acs.jcim.4c00045"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00045","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,3,7]]}}}