scholarly journals Reaction Pathway and Free Energy Profile for Prechemical Reaction Step of Human Butyrylcholinesterase-Catalyzed Hydrolysis of (−)-Cocaine by Combined Targeted Molecular Dynamics and Potential of Mean Force Simulations

2010 ◽  
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pp. 13545-13554 ◽  
Author(s):  
Xiaoqin Huang ◽  
Yongmei Pan ◽  
Fang Zheng ◽  
Chang-Guo Zhan
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Energy Profile ◽  
Reaction Step ◽  
Free Energy Profile ◽  
Targeted Molecular Dynamics ◽  
Hydrolysis Of ◽  
Human Butyrylcholinesterase

scholarly journals Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide

Biochemistry ◽  
2013 ◽  
Vol 52 (30) ◽  
pp. 5145-5154 ◽  
Author(s):  
Donghui Wei ◽  
Xiaoqin Huang ◽  
Junjun Liu ◽  
Mingsheng Tang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energy ◽  
Reaction Pathway ◽  
Energy Profile ◽  
Free Energy Profile ◽  
Hydrolysis Of

scholarly journals Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Biology ◽  
2012 ◽  
Vol 1 (2) ◽  
pp. 245-259
Author(s):  
Yoshifumi Fukunishi ◽  
Saki Hongo ◽  
Masami Lintuluoto ◽  
Hiroshi Matsuo
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Energy Profile ◽  
Free Energy Profile

scholarly journals Molecular dynamics simulations and free energy profile of Paracetamol in DPPC and DMPC lipid bilayers

2014 ◽  
Vol 126 (3) ◽  
pp. 637-647 ◽  
Author(s):  
YOUSEF NADEMI ◽  
SEPIDEH AMJAD IRANAGH ◽  
ABBAS YOUSEFPOUR ◽  
SEYEDEH ZAHRA MOUSAVI ◽  
HAMID MODARRESS
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Energy Profile ◽  
Free Energy Profile ◽  
Dynamics Simulations
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