Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods

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comunitat-uji-handle2:10234/7013

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Title
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
Author (s)
 Świderek, KatarzynaOrcidScopusResearcherID;
 Moliner, VicentOrcidScopusResearcherID
Date
2020-06-25
Publisher
Royal Society of Chemistry
URI
http://hdl.handle.net/10234/193104
DOI
https://doi.org/10.1039/D0SC02823A
Bibliographic citation
ŚWIDEREK, Katarzyna; MOLINER, Vicent. Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M pro by QM/MM computational methods. Chemical Science, 2020, vol. 11, no 39, p. 10626-10630.
Type
info:eu-repo/semantics/article
Publisher version
https://pubs.rsc.org/hy/content/articlehtml/2020/sc/d0sc02823a
Version
info:eu-repo/semantics/publishedVersion
Subject
Abstract
SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM methods. ... [+]
SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM methods. The resulting free energy landscape of the process provides valuable information on the species appearing along the reaction path and suggests that the mechanism of action of this enzyme, taking place in four steps, slightly differs from that of other cysteine proteases. Our predictions, which are in agreement with some recently published experimental data, can be used to guide the design of COVID-19 antiviral compounds with clinical potential. [-]
Funder Name
Ministerio de Ciencia, Innovación y Universidades, Spain | Generalitat Valenciana | Universitat Jaume I | MINECO
Project code
PGC2018-094852-B-C21 | SEJI/2020/007 | AICO/2019/195 | UJI-A2019-04 | IJCI-2016-27503
Project title or grant
Juan de la Cierva – Incorporación contract
Rights
This journal is © The Royal Society of Chemistry 2020. All publication charges for this article have been paid for by the Royal Society of Chemistry
info:eu-repo/semantics/openAccess
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This journal is © The Royal Society of Chemistry 2020. All publication charges for this article have been paid for by the Royal Society of Chemistry
Except where otherwise noted, this item's license is described as This journal is © The Royal Society of Chemistry 2020. All publication charges for this article have been paid for by the Royal Society of Chemistry