Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors.

Saar, Anastasia; Ghahremanpour, Mohammad M; Tirado-Rives, Julian; Jorgensen, William L

Saar, Anastasia; Ghahremanpour, Mohammad M; Tirado-Rives, Julian; Jorgensen, William L.

Afiliação

Saar A; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, 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.
Jorgensen WL; Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.

J Chem Inf Model ; 63(22): 7210-7218, 2023 Nov 27.

Article em En | MEDLINE | ID: mdl-37934762

Assuntos

COVID-19; SARS-CoV-2; Humanos; Inibidores de Proteases/farmacologia; Termodinâmica; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: SARS-CoV-2 / COVID-19 Limite: Humans Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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