Theoretical Study of the Free Energy Surface and Kinetics of the Hepatitis C Virus NS3/NS4A Serine Protease Reaction with the NS5A/5B Substrate. Does the Generally Accepted Tetrahedral Intermediate Really Exist?

ACS Catalysis ◽  
2014 ◽  
Vol 5 (1) ◽  
pp. 246-255 ◽  
Author(s):  
José Ángel Martı́nez-González ◽  
Miguel González ◽  
Laura Masgrau ◽  
Rodrigo Martı́nez
Keyword(s):  
Free Energy ◽  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Serine Protease ◽  
Energy Surface ◽  
Theoretical Study ◽  
Free Energy Surface ◽  
Tetrahedral Intermediate ◽  
Kinetics Of

scholarly journals A one-dimensional free energy surface does not account for two-probe folding kinetics of protein α3D

2009 ◽  
Vol 130 (6) ◽  
pp. 061101 ◽  
Author(s):  
Feng Liu ◽  
Charles Dumont ◽  
Yongjin Zhu ◽  
William F. DeGrado ◽  
Feng Gai ◽  
...  
Keyword(s):  
Free Energy ◽  
Energy Surface ◽  
Folding Kinetics ◽  
Free Energy Surface ◽  
One Dimensional ◽  
Kinetics Of

scholarly journals An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories

2020 ◽  
Vol 22 (37) ◽  
pp. 21340-21349
Author(s):  
Jiayan Xu ◽  
Hao Huang ◽  
P. Hu
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio ◽  
Energy Surface ◽  
Brute Force ◽  
Energy Decomposition ◽  
Free Energy Surface ◽  
Free Energy Decomposition ◽  
Kinetics Of ◽  
Kinetics Of Catalytic Reactions

To understand the mechanisms and kinetics of catalytic reactions in heterogeneous catalysis, ab initio molecular dynamics is one of the powerful methods used to explore the free energy surface (FES) of surface elementary steps.

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