Exploring the Mechanism of Covalent Inhibition: Simulating the Binding Free Energy of α-Ketoamide Inhibitors of the Main Protease of SARS-CoV-2
Author:
Affiliation:
1. Department of Chemistry, University of Southern California, 3620 McClintock Avenue, Los Angeles, California 90089, United States
Funder
Division of Molecular and Cellular Biosciences
University of Southern California
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Biochemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.biochem.0c00782
Reference49 articles.
1. A pneumonia outbreak associated with a new coronavirus of probable bat origin
2. A new coronavirus associated with human respiratory disease in China
3. The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2
4. Rapid repurposing of drugs for COVID-19
5. Coronavirus Main Proteinase (3CL pro ) Structure: Basis for Design of Anti-SARS Drugs
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