Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method.

Azimi, Solmaz; Khuttan, Sheenam; Wu, Joe Z; Pal, Rajat K; Gallicchio, Emilio

Azimi, Solmaz; Khuttan, Sheenam; Wu, Joe Z; Pal, Rajat K; Gallicchio, Emilio.

Afiliação

Azimi S; Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210, United States.
Khuttan S; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States.
Wu JZ; Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210, United States.
Pal RK; Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States.
Gallicchio E; Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11210, United States.

J Chem Inf Model ; 62(2): 309-323, 2022 01 24.

Article em En | MEDLINE | ID: mdl-34990555

Assuntos

Simulação de Dinâmica Molecular; Entropia; Ligantes; Ligação Proteica; Termodinâmica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Idioma: En Revista: J Chem Inf Model Ano de publicação: 2022 Tipo de documento: Article

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