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Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.

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Title: Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Authors: Zhang CH; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Stone EA; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Deshmukh M; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.; M. D. - Ph. D. Program, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Ippolito JA; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Ghahremanpour MM; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Tirado-Rives J; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Spasov KA; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Zhang S; Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States., Takeo Y; Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States., Kudalkar SN; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Liang Z; Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut 06520, United States., Isaacs F; Department of Molecular, Cellular and Developmental Biology, Yale University, New Haven, Connecticut 06520, United States., Lindenbach B; Department of Microbial Pathogenesis, Yale University School of Medicine, New Haven, Connecticut 06536-0812, United States., Miller SJ; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States., Anderson KS; Department of Pharmacology, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States.; Department of Molecular Biophysics and Biochemistry, Yale University School of Medicine, New Haven, Connecticut 06520-8066, United States., Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Source: ACS central science [ACS Cent Sci] 2021 Mar 24; Vol. 7 (3), pp. 467-475. Date of Electronic Publication: 2021 Feb 22.
Publication Type: Journal Article
Journal Info: Publisher: ACS Publications Country of Publication: United States NLM ID: 101660035 Publication Model: Print-Electronic Cited Medium: Print ISSN: 2374-7943 (Print) Linking ISSN: 23747943 NLM ISO Abbreviation: ACS Cent Sci Subsets: PubMed not MEDLINE
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