{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T07:05:31Z","timestamp":1792739131980,"version":"4.5.0"},"reference-count":43,"publisher":"American Chemical Society (ACS)","issue":"7","license":[{"start":{"date-parts":[[2021,3,25]],"date-time":"2021-03-25T00:00:00Z","timestamp":1616630400000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003359","name":"Generalitat Valenciana","doi-asserted-by":"publisher","award":["GVCOV19\/Decreto180\/2020"],"award-info":[{"award-number":["GVCOV19\/Decreto180\/2020"]}],"id":[{"id":"10.13039\/501100003359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci?n","doi-asserted-by":"publisher","award":["PGC2018-094852-B-C22"],"award-info":[{"award-number":["PGC2018-094852-B-C22"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACS Catal."],"published-print":{"date-parts":[[2021,4,2]]},"DOI":"10.1021\/acscatal.0c05522","type":"journal-article","created":{"date-parts":[[2021,3,25]],"date-time":"2021-03-25T08:02:02Z","timestamp":1616659322000},"page":"4157-4168","source":"Crossref","is-referenced-by-count":58,"title":["Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism"],"prefix":"10.1021","volume":"11","author":[{"given":"Carlos A.","family":"Ramos-Guzm\u00e1n","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Universidad de Valencia, Burjassot 46100, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4640-0419","authenticated-orcid":true,"given":"J. Javier","family":"Ruiz-Pern\u00eda","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Universidad de Valencia, Burjassot 46100, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6995-1838","authenticated-orcid":true,"given":"I\u00f1aki","family":"Tu\u00f1\u00f3n","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Universidad de Valencia, Burjassot 46100, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,3,25]]},"reference":[{"key":"ref1\/cit1","unstructured":"Coronavirus disease\n(COVID-19) Weekly Epidemiological Update and\nWeekly Operational Update https:\/\/www.who.int\/emergencies\/diseases\/novel-coronavirus-2019\/situation-reports (accessed Jun 12, 2020)."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/s0140-6736(20)32013-4"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s40495-020-00216-7"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1099\/vir.0.19334-0"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01461"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1016\/S0167-7306(09)60016-8","volume-title":"Hydrolytic Enzymes","author":"Brocklehurst K.","year":"1987"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/bi702107v"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb4489"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18096-2"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c01063"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/bi00729a005"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0356-z"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/nsb1203-980"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c03420"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC02823A"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC04978F"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC06195F"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.0c00782"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"ref22\/cit22","unstructured":"Case, D. A.; Cerutti, D. S.; Cheatham, T. E. I.; Darden, T. A.; Duke, R. E.; Giese, T. J.; Gohlke, H.; Goetz, A. W.; Greene, D.; Homeyer, N.; Izadi, S.; Kovalenko, A.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Mermelstein, D.; Merz, K. M.; Monard, G.; Nguyen, H.; Omelyan, I.; Onufriev, A.; Pan, F.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Simmerling, C. L.; Botello-Smith, W. M.; Swails, J.; Walker, R. C.; Wang, J.; Wolf, R. M.; Wu, X.; Xiao, L.; York, D. M.; Kollman, P. A.Amber. University of California: San Francisco, 2018."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2012.09.022"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/ct400314y"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b10842"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.37.785"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ct301082y"},{"key":"ref38\/cit38","unstructured":"Zinovjev, K. String-Amber https:\/\/github.com\/kzinovjev\/string-amber (accessed Jun 24, 2020)."},{"key":"ref39\/cit39","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.\n                      Gaussian 16\n                      , Revision C.01, 2016."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr825"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18233-x"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3053"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ar1000956"}],"container-title":["ACS Catalysis"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acscatal.0c05522","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acscatal.0c05522","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T22:40:26Z","timestamp":1682635226000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acscatal.0c05522"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,25]]},"references-count":43,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2021,4,2]]}},"alternative-id":["10.1021\/acscatal.0c05522"],"URL":"https:\/\/doi.org\/10.1021\/acscatal.0c05522","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.13340942.v1","asserted-by":"object"}]},"ISSN":["2155-5435","2155-5435"],"issn-type":[{"value":"2155-5435","type":"print"},{"value":"2155-5435","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,25]]}}}