Binding Mechanism of Inhibitors to Heat Shock Protein 90 Investigated by Multiple Independent Molecular Dynamics Simulations and Prediction of Binding Free Energy

The heat shock protein (HSP90) has been an import target of drug design in the treatment of human disease. An exploration of the conformational changes in HSP90 can provide useful information for the development of efficient inhibitors targeting HSP90. In this work, multiple independent all-atom mol...

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Detalles Bibliográficos
Autores principales: Yang, Fen, Wang, Yiwen, Yan, Dongliang, Liu, Zhongtao, Wei, Benzheng, Chen, Jianzhong, He, Weikai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10304427/
https://www.ncbi.nlm.nih.gov/pubmed/37375347
http://dx.doi.org/10.3390/molecules28124792

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