Molecular dynamics simulation and free energy calculation studies of the binding mechanism of allosteric inhibitors with TrkA kinase.

Wu, Xiaoyun; Li, Qinlan; Wan, Shanhe; Zhang, Jiajie

Wu, Xiaoyun; Li, Qinlan; Wan, Shanhe; Zhang, Jiajie.

Afiliação

Wu X; Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. China.
Li Q; Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. China.
Wan S; Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. China.
Zhang J; Guangdong Provincial Key Laboratory of New Drug Screening, School of Pharmaceutical Science, Southern Medical University, Guangzhou, P.R. China.

J Biomol Struct Dyn ; 39(1): 202-208, 2021 Jan.

Article em En | MEDLINE | ID: mdl-31870220

Assuntos

Simulação de Dinâmica Molecular; Receptor trkA; Sítios de Ligação; Ligantes; Isoformas de Proteínas/metabolismo; Receptor trkA/metabolismo

Palavras-chave

Allosteric inhibitor; TrkA; free energy calculation; molecular dynamics simulation

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Receptor trkA / Simulação de Dinâmica Molecular Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2021 Tipo de documento: Article País de publicação: Reino Unido

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