Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands

Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands

Androgen receptor (AR) is an important therapeutic target for the treatment of diseases such as prostate cancer, hypogonadism, muscle wasting, etc. In this study, the complex structures of the AR ligand-binding domain (LBD) with fifteen ligands were analyzed by molecular dynamics simulations combine...

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Bibliographic Details
Main Authors: Guangfeng Shao, Jingxiao Bao, Xiaolin Pan, Xiao He, Yifei Qi, John Z. H. Zhang
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-03-01
Series:Frontiers in Molecular Biosciences
Subjects:
androgen receptor
alanine scanning
interaction entropy
MD simulation
hotspot
GBSA
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2021.646524/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2021.646524/full

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