Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models.

Xu, Tianchuan; Zhu, Kai; Beautrait, Alexandre; Vendome, Jeremie; Borrelli, Kenneth W; Abel, Robert; Friesner, Richard A; Miller, Edward B

Xu, Tianchuan; Zhu, Kai; Beautrait, Alexandre; Vendome, Jeremie; Borrelli, Kenneth W; Abel, Robert; Friesner, Richard A; Miller, Edward B.

Afiliação

Xu T; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Zhu K; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Beautrait A; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Vendome J; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Borrelli KW; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Abel R; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.
Friesner RA; Department of Chemistry, Columbia University, 3000 Broadway, MC 3110, New York, New York 10036, United States.
Miller EB; Schrödinger, Inc., 1540 Broadway, New York, New York 10036, United States.

J Chem Theory Comput ; 18(9): 5710-5724, 2022 Sep 13.

Article em En | MEDLINE | ID: mdl-35972903

Assuntos

Descoberta de Drogas; Entropia; Ligantes; Simulação de Acoplamento Molecular; Ligação Proteica; Estudos Retrospectivos

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Descoberta de Drogas Tipo de estudo: Observational_studies / Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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