Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies.

Chen, Jianzhong; Yin, Baohua; Pang, Laixue; Wang, Wei; Zhang, John Z H; Zhu, Tong

Chen, Jianzhong; Yin, Baohua; Pang, Laixue; Wang, Wei; Zhang, John Z H; Zhu, Tong.

Chen J; School of Science, Shandong Jiaotong University, Jinan, China.
Yin B; School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, China.
Pang L; School of Science, Shandong Jiaotong University, Jinan, China.
Wang W; School of Science, Shandong Jiaotong University, Jinan, China.
Zhang JZH; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, China.
Zhu T; Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China.

J Biomol Struct Dyn ; 38(7): 2141-2155, 2020 Apr.

Article en En | MEDLINE | ID: mdl-31198099

Asunto(s)

Simulación de Dinámica Molecular; Proteínas de Unión a Tacrolimus; Diseño de Fármacos; Entropía; Análisis de Componente Principal; Proteínas de Unión a Tacrolimus/química

Palabras clave

FKBP51; MM-GBSA; essential dynamics analysis; hierarchical clustering analysis; multiple short molecular dynamics

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Texto completo: 1 Banco de datos: MEDLINE Asunto principal: Proteínas de Unión a Tacrolimus / Simulación de Dinámica Molecular Idioma: En Año: 2020 Tipo del documento: Article

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