Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design.
Computational Chemistry
Covid 19
Main Protease Mpro
SARS CoV 2
proton transfer
quantum mechanics molecular mechanics
thermodynamics
Journal
ChemRxiv : the preprint server for chemistry
ISSN: 2573-2293
Titre abrégé: ChemRxiv
Pays: United States
ID NLM: 101720906
Informations de publication
Date de publication:
06 Nov 2020
06 Nov 2020
Historique:
revised:
06
11
2020
entrez:
17
11
2020
pubmed:
18
11
2020
medline:
18
11
2020
Statut:
epublish
Résumé
In this comutational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction the activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease.
Identifiants
pubmed: 33200115
doi: 10.26434/chemrxiv.13200227
pii: 13200227
pmc: PMC7668740
doi:
Types de publication
Preprint
Langues
eng
Commentaires et corrections
Type : UpdateIn
Déclaration de conflit d'intérêts
No conflict of interest to declare
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