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Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
dc.contributor.author | Świderek, Katarzyna | |
dc.contributor.author | Moliner, Vicent | |
dc.date.accessioned | 2021-05-11T12:41:22Z | |
dc.date.available | 2021-05-11T12:41:22Z | |
dc.date.issued | 2020-06-25 | |
dc.identifier.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. | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/193104 | |
dc.description.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. 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. | ca_CA |
dc.format.extent | 6 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Royal Society of Chemistry | ca_CA |
dc.relation | Juan de la Cierva – Incorporación contract | ca_CA |
dc.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 | ca_CA |
dc.rights | Atribución-NoComercial 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0/ | * |
dc.subject | amino acids | ca_CA |
dc.subject | enzymes | ca_CA |
dc.subject | free energy | ca_CA |
dc.subject | proteolysis | ca_CA |
dc.subject | viruses | ca_CA |
dc.title | Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1039/D0SC02823A | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://pubs.rsc.org/hy/content/articlehtml/2020/sc/d0sc02823a | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
project.funder.name | Ministerio de Ciencia, Innovación y Universidades, Spain | ca_CA |
project.funder.name | Generalitat Valenciana | ca_CA |
project.funder.name | Universitat Jaume I | ca_CA |
project.funder.name | MINECO | ca_CA |
oaire.awardNumber | PGC2018-094852-B-C21 | ca_CA |
oaire.awardNumber | SEJI/2020/007 | ca_CA |
oaire.awardNumber | AICO/2019/195 | ca_CA |
oaire.awardNumber | UJI-A2019-04 | ca_CA |
oaire.awardNumber | IJCI-2016-27503 | ca_CA |
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