Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome-Reference-Cited by-同舟云学术

Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome

Published:2022-04-18 Issue:17 Volume:144 Page:7568-7572
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Zhou Jiao¹,Saha Arjun²^ORCID,Huang Ziwei¹³⁴,Warshel Arieh²^ORCID

Affiliation:

1. Ciechanover Institute of Precision and Regenerative Medicine, School of Life and Health Sciences, Chinese University of Hong Kong, Shenzhen, 518172, China

2. Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States

3. School of Life Sciences, Tsinghua University, Beijing, 100084, China

4. Department of Medicine, Division of Infectious Diseases and Global Public Health, School of Medicine, University of California at San Diego, La Jolla, California 92037, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.2c00853

Reference32 articles.

1. Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors

2. Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation

3. Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics