Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms-Reference-Cited by-同舟云学术

Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms

Published:2023-06-09 Issue:24 Volume:145 Page:13204-13214
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Grigorenko Bella L.¹²^ORCID,Polyakov Igor V.¹²^ORCID,Khrenova Maria G.¹³^ORCID,Giudetti Goran⁴^ORCID,Faraji Shirin⁵,Krylov Anna I.⁴^ORCID,Nemukhin Alexander V.¹²^ORCID

Affiliation:

1. Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia

2. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow 119334, Russia

3. Bach Institute of Biochemistry, Federal Research Centre “Fundamentals of Biotechnology”, Russian Academy of Sciences, Moscow 119071, Russia

4. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, United States

5. Zernike Institute for Advanced Materials, University of Groningen, Groningen 9747 AG, The Netherlands

Funder

Division of Chemistry

Russian Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.3c02229

Reference81 articles.

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4. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

5. Predicting enzymatic reactivity: from theory to design

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