Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations.

Roston, Daniel; Lu, Xiya; Fang, Dong; Demapan, Darren; Cui, Qiang

Roston, Daniel; Lu, Xiya; Fang, Dong; Demapan, Darren; Cui, Qiang.

Afiliación

Roston D; Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States.
Lu X; Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States.
Fang D; Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States.
Demapan D; Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States.
Cui Q; Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, Madison, WI, United States. Electronic address: qiangcui@bu.edu.

Methods Enzymol ; 607: 53-90, 2018.

Article en En | MEDLINE | ID: mdl-30149869

Asunto(s)

Fosfatasa Alcalina/metabolismo; Simulación de Dinámica Molecular; Miosinas/metabolismo; Fosfatasa Alcalina/química; Miosinas/química; Teoría Cuántica

Palabras clave

Free energy relationship; Kinetic isotope effect; Mechanochemical coupling; Phosphoryl transfer; QM/MM free energy simulation; Transition state

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Miosinas / Fosfatasa Alcalina / Simulación de Dinámica Molecular Idioma: En Revista: Methods Enzymol Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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