Accurate Host-Guest Binding Free Energies Using the AMOEBA Polarizable Force Field.

Chung, Moses K J; Miller, Ryan J; Novak, Borna; Wang, Zhi; Ponder, Jay W

Chung, Moses K J; Miller, Ryan J; Novak, Borna; Wang, Zhi; Ponder, Jay W.

Afiliação

Chung MKJ; Medical Scientist Training Program, Washington University School of Medicine, Saint Louis, Missouri 63110, United States.
Miller RJ; Department of Physics, Washington University in St. Louis, Saint Louis, Missouri 63130, United States.
Novak B; Department of Chemistry, Washington University in St. Louis, Saint Louis, Missouri 63130, United States.
Wang Z; Medical Scientist Training Program, Washington University School of Medicine, Saint Louis, Missouri 63110, United States.
Ponder JW; Department of Chemistry, Washington University in St. Louis, Saint Louis, Missouri 63130, United States.

J Chem Inf Model ; 63(9): 2769-2782, 2023 05 08.

Article em En | MEDLINE | ID: mdl-37075788

Assuntos

Amoeba; Termodinâmica; Estudos Prospectivos; Simulação de Dinâmica Molecular; Cloreto de Sódio; Água/química

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Amoeba Tipo de estudo: Observational_studies / Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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