Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis

2020 ◽  
Author(s):  
Cheng Peng ◽  
Jinan Wang ◽  
Yulong Shi ◽  
Zhijian Xu ◽  
Weiliang Zhu
Keyword(s):  
Molecular Dynamics ◽  
Conformational Change ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Replica Exchange ◽  
Sampling Efficiency ◽  
Replica Exchange Molecular Dynamics ◽  
Protein Conformational Change

scholarly journals Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

2015 ◽  
Vol 7 (17) ◽  
pp. 2317-2331 ◽  
Author(s):  
Gautier Moroy ◽  
Olivier Sperandio ◽  
Shakti Rielland ◽  
Saurabh Khemka ◽  
Karen Druart ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Molecular Dynamics Simulations ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Conformational Ensemble ◽  
Dynamics Simulations

NO in Kr and Xe solids: Molecular dynamics and normal mode analysis

2005 ◽  
Vol 730 (1-3) ◽  
pp. 255-261 ◽  
Author(s):  
J.C. Castro Palacio ◽  
L. Velazquez Abad ◽  
G. Rojas-Lorenzo ◽  
J. Rubayo-Soneira
Keyword(s):  
Molecular Dynamics ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis

Normal-mode analysis without the Hessian: A driven molecular-dynamics approach

2003 ◽  
Vol 119 (2) ◽  
pp. 646-650 ◽  
Author(s):  
Joel M. Bowman ◽  
Xiubin Zhang ◽  
Alex Brown
Keyword(s):  
Molecular Dynamics ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis
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