Fragment Molecular Orbital Based Affinity Prediction toward Pyruvate Dehydrogenase Kinases: Insights into the Charge Transfer in Hydrogen Bond Networks.

Akaki, Tatsuo; Nakamura, Shinya; Nishiwaki, Keiji; Nakanishi, Isao

Akaki, Tatsuo; Nakamura, Shinya; Nishiwaki, Keiji; Nakanishi, Isao.

Afiliación

Akaki T; Computational Drug Design and Discovery, Department of Pharmaceutical Sciences, Kindai University.
Nakamura S; Chemical Research Laboratories, Central Pharmaceutical Research Institute, Japan Tobacco Inc.
Nishiwaki K; Computational Drug Design and Discovery, Department of Pharmaceutical Sciences, Kindai University.
Nakanishi I; Computational Drug Design and Discovery, Department of Pharmaceutical Sciences, Kindai University.

Chem Pharm Bull (Tokyo) ; 71(4): 299-306, 2023 Apr 01.

Article en En | MEDLINE | ID: mdl-36724968

Asunto(s)

Oxidorreductasas; Teoría Cuántica; Enlace de Hidrógeno; Ligandos; Piruvatos

Palabras clave

charge transfer; fragment molecular orbital; hydrogen bond network; implicit solvation

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Oxidorreductasas / Teoría Cuántica Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Chem Pharm Bull (Tokyo) Año: 2023 Tipo del documento: Article Pais de publicación: Japón

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