Parallel cascade selection molecular dynamics for efficient conformational sampling and free energy calculation of proteins

2016 ◽  
Author(s):  
Akio Kitao ◽  
Ryuhei Harada ◽  
Yasutaka Nishihara ◽  
Duy Phuoc Tran
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculation ◽  
Conformational Sampling ◽  
Energy Calculation

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
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