Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations.

Wang, Lifei; Wang, Yan; Yu, Yingxia; Liu, Dong; Zhao, Juan; Zhang, Lulu

Wang, Lifei; Wang, Yan; Yu, Yingxia; Liu, Dong; Zhao, Juan; Zhang, Lulu.

Afiliação

Wang L; School of Science, Shandong Jiaotong University, Jinan 250357, China.
Wang Y; School of Science, Shandong Jiaotong University, Jinan 250357, China.
Yu Y; School of Science, Shandong Jiaotong University, Jinan 250357, China.
Liu D; School of Science, Shandong Jiaotong University, Jinan 250357, China.
Zhao J; School of Science, Shandong Jiaotong University, Jinan 250357, China.
Zhang L; School of Science, Shandong Jiaotong University, Jinan 250357, China.

Molecules ; 28(6)2023 Mar 12.

Article em En | MEDLINE | ID: mdl-36985555

Assuntos

Desenho de Fármacos; Simulação de Dinâmica Molecular; Entropia; Termodinâmica; Ligação Proteica

Palavras-chave

BRD9; MSMD; TAF1(2); binding selectivity; free energy landscapes

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Simulação de Dinâmica Molecular Tipo de estudo: Guideline / Prognostic_studies Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

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