Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.

Wang, Lifei; Lu, Dan; Wang, Yan; Xu, Xiaoyan; Zhong, Peihua; Yang, Zhiyong

Wang, Lifei; Lu, Dan; Wang, Yan; Xu, Xiaoyan; Zhong, Peihua; Yang, Zhiyong.

Afiliação

Wang L; School of Science, Shandong Jiaotong University, Jinan, PR China.
Lu D; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.
Wang Y; School of Science, Shandong Jiaotong University, Jinan, PR China.
Xu X; School of Science, Shandong Jiaotong University, Jinan, PR China.
Zhong P; College of Computer Information and Engineering, Jiangxi Agriculture University, Nanchang, PR China.
Yang Z; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.

J Enzyme Inhib Med Chem ; 38(1): 84-99, 2023 Dec.

Article em En | MEDLINE | ID: mdl-36342274

Assuntos

Simulação de Dinâmica Molecular; Entropia; Ligação Proteica; Quinase 2 Dependente de Ciclina/metabolismo; Termodinâmica

Palavras-chave

Cyclin-dependent kinase 2; binding selectivity; cross-correlation analysis; cyclin-dependent kinase 6

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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