Parameterization of Large Ligands for Gromacs Molecular Dynamics Simulation with LigParGen.

Chen, Yu Wai; Wang, Yong; Leung, Yun-Chung; Wong, Kwok-Yin

Chen, Yu Wai; Wang, Yong; Leung, Yun-Chung; Wong, Kwok-Yin.

Afiliación

Chen YW; Department of Applied Biology and Chemical Technology and the State Key Laboratory of Chemical Biology and Drug Discovery, The Hong Kong Polytechnic University, Hung Hom, Hong Kong. yu-wai.chen@polyu.edu.hk.
Wang Y; Department of Applied Biology and Chemical Technology and the State Key Laboratory of Chemical Biology and Drug Discovery, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Leung YC; Department of Applied Biology and Chemical Technology and the State Key Laboratory of Chemical Biology and Drug Discovery, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Wong KY; Department of Applied Biology and Chemical Technology and the State Key Laboratory of Chemical Biology and Drug Discovery, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.

Methods Mol Biol ; 2199: 277-288, 2021.

Article en En | MEDLINE | ID: mdl-33125656

Asunto(s)

Simulación de Dinámica Molecular; Proteínas/química; Programas Informáticos; Ligandos

Palabras clave

Fluorescein; Gromacs; Ligand parameters; Moenomycin A; Molecular dynamics (MD) simulation; OPLS-AA/L forcefield; Peptidoglycan glycosyltransferase; Protein-ligand complex

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Proteínas / Simulación de Dinámica Molecular Idioma: En Revista: Methods Mol Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2021 Tipo del documento: Article País de afiliación: Hong Kong Pais de publicación: Estados Unidos

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