Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease-Reference-Cited by-同舟云学术

Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease

Published:2023-06-07 Issue:6 Volume:3 Page:1767-1774
ISSN:2691-3704
Container-title:JACS Au
language:en
Short-container-title:JACS Au

Author:

Chan H. T. Henry¹^ORCID,Oliveira A. Sofia F.²³^ORCID,Schofield Christopher J.¹^ORCID,Mulholland Adrian J.²^ORCID,Duarte Fernanda¹^ORCID

Affiliation:

1. Chemistry Research Laboratory, Department of Chemistry and the Ineos Oxford Institute for Antimicrobial Research, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK

2. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, UK

3. School of Biochemistry, University of Bristol, Bristol BS8 1TD, UK

Funder

Engineering and Physical Sciences Research Council

Horizon 2020 Framework Programme

Biotechnology and Biological Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Chemistry (miscellaneous),Analytical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jacsau.3c00185

Reference66 articles.

1. SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging

2. A new coronavirus associated with human respiratory disease in China

3. N‐Terminomics for the Identification of In Vitro Substrates and Cleavage Site Specificity of the SARS‐CoV‐2 Main Protease

4. Recognition of Divergent Viral Substrates by the SARS-CoV-2 Main Protease

5. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

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