Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.

Wickstrom, Lauren; Gallicchio, Emilio; Chen, Lieyang; Kurtzman, Tom; Deng, Nanjie

Wickstrom, Lauren; Gallicchio, Emilio; Chen, Lieyang; Kurtzman, Tom; Deng, Nanjie.

Afiliação

Wickstrom L; Borough of Manhattan Community College, The City University of New York, Department of Science, New York, New York, USA.
Gallicchio E; Department of Chemistry, Brooklyn College, The City University of New York, Brooklyn, New York, USA.
Chen L; PhD Program in Chemistry, Graduate Center of the City University of New York, New York, USA.
Kurtzman T; PhD Program in Biochemistry, Graduate Center of the City University of New York, New York, USA.
Deng N; PhD Program in Chemistry, Graduate Center of the City University of New York, New York, USA.

Phys Chem Chem Phys ; 24(10): 6037-6052, 2022 Mar 09.

Article em En | MEDLINE | ID: mdl-35212338

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: Phys Chem Chem Phys Ano de publicação: 2022 Tipo de documento: Article

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