{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T12:27:11Z","timestamp":1785932831783,"version":"3.56.0"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2021,4,25]],"date-time":"2021-04-25T00:00:00Z","timestamp":1619308800000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["R01-AI148740"],"award-info":[{"award-number":["R01-AI148740"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. Lett."],"published-print":{"date-parts":[[2021,5,6]]},"DOI":"10.1021\/acs.jpclett.1c00425","type":"journal-article","created":{"date-parts":[[2021,4,26]],"date-time":"2021-04-26T11:54:07Z","timestamp":1619438047000},"page":"4195-4202","source":"Crossref","is-referenced-by-count":27,"title":["Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design"],"prefix":"10.1021","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2550-4796","authenticated-orcid":true,"given":"Laura","family":"Zanetti-Polzi","sequence":"first","affiliation":[{"name":"Center S3, CNR Institute of Nanoscience, Via Campi 213\/A, I-41125 Modena, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0777-7539","authenticated-orcid":true,"given":"Micholas Dean","family":"Smith","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee, Knoxville, 309 Ken and Blaire Mossman Bldg., 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9122-1698","authenticated-orcid":true,"given":"Chris","family":"Chipot","sequence":"additional","affiliation":[{"name":"UMR 7019, Universit\u00e9 de Lorraine, Laboratoire International Associ\u00e9 CNRS, 54506 Vand\u0153uvre-l\u00e8s-Nancy, France"},{"name":"University of Illinois at Urbana\u2212Champaign, 1110 West Green Street, Urbana, Illinois 61801, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1510-7842","authenticated-orcid":true,"given":"James C.","family":"Gumbart","sequence":"additional","affiliation":[{"name":"School of Physics, Georgia Institute of Technology, Atlanta Georgia 30332, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Diane L.","family":"Lynch","sequence":"additional","affiliation":[{"name":"School of Physics, Georgia Institute of Technology, Atlanta Georgia 30332, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anna","family":"Pavlova","sequence":"additional","affiliation":[{"name":"School of Physics, Georgia Institute of Technology, Atlanta Georgia 30332, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2978-3227","authenticated-orcid":true,"given":"Jeremy C.","family":"Smith","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Molecular and Cellular Biology, The University of Tennessee, Knoxville, 309 Ken and Blaire Mossman Bldg., 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States"},{"name":"UT\/ORNL Center for Molecular Biophysics, Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8970-8408","authenticated-orcid":true,"given":"Isabella","family":"Daidone","sequence":"additional","affiliation":[{"name":"Department of Physical and Chemical Sciences, University of L\u2019Aquila, Via Vetoio, I-67010 L\u2019Aquila, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,4,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202008835"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC02823A"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.AC120.016154"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c03420"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.0c00782"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c00110"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC06122K"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c08192"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04978F"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC06195F"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c01828"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00454"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP04190C"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/C1CP22309G"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ja505251a"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/jz5005208"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/C5OB01819F"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b01575"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b00403"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c01752"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP03652H"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/S1574-1400(06)02003-2"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0143-z"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802019"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201400036"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.53.091301.150114"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.2174\/1389557516666160623101129"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201511950"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b00863"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04942E"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00404"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ct400773k"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.0c10770"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/bi400604t"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP03394F"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00631"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03182"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1126\/science.1085658"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00575"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04761D"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","unstructured":"S\u00f8rensen, J.; Demir, \u00d6.; Swift, R. V.; Feher, V. A.; Amaro, R. E.\n                      Molecular Modeling of Proteins\n                      ; Springer, 2015; pp 445\u2013469.","DOI":"10.1007\/978-1-4939-1465-4_20"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2017.05.009"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-018-0148"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1101\/2020.09.21.299776"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2020.01.014"}],"container-title":["The Journal of Physical Chemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.1c00425","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.1c00425","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T07:07:39Z","timestamp":1682579259000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpclett.1c00425"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,26]]},"references-count":47,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2021,5,6]]}},"alternative-id":["10.1021\/acs.jpclett.1c00425"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.1c00425","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.13200227.v1","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.13200227.v2","asserted-by":"object"}]},"ISSN":["1948-7185","1948-7185"],"issn-type":[{"value":"1948-7185","type":"print"},{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,26]]}}}