Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation

2016 ◽  
Vol 30 (12) ◽  
pp. 1189-1200 ◽  
Author(s):  
Hongli Liu ◽  
Rui Han ◽  
Jiazhong Li ◽  
Huanxiang Liu ◽  
Lifang Zheng
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Androgen Receptor ◽  
Amino Acid ◽  
Receptor Antagonist ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Androgen Receptor Antagonist ◽  
Amino Acid Mutations ◽  
Dynamics Simulations

scholarly journals Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

2014 ◽  
Vol 10 (7) ◽  
pp. 2677-2689 ◽  
Author(s):  
Yinglong Miao ◽  
William Sinko ◽  
Levi Pierce ◽  
Denis Bucher ◽  
Ross C. Walker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations

Insights into the effects of mutations on Cren7–DNA binding using molecular dynamics simulations and free energy calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5704-5711 ◽  
Author(s):  
Lin Chen ◽  
Qing-Chuan Zheng ◽  
Hong-Xing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Dynamic Effects ◽  
Cellular Processes ◽  
Dynamics Simulations

Cren7 is involved in regulating essential cellular processes. We applied MD simulations and free energy calculation to explore the structural and dynamic effects of W26A, L28A, and K53A mutations.

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