Reaction Pathway and Free Energy Profile for Conversion of π-Conjugation Modes in Porphyrin Isomer

2012 ◽  
Vol 77 (20) ◽  
pp. 8946-8955 ◽  
Author(s):  
Takashi Matsuo ◽  
Yuji Tohi ◽  
Takashi Hayashi
Keyword(s):  
Free Energy ◽  
Reaction Pathway ◽  
Energy Profile ◽  
Free Energy Profile

scholarly journals Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin

2012 ◽  
Vol 134 (25) ◽  
pp. 10436-10450 ◽  
Author(s):  
Donghui Wei ◽  
Beilei Lei ◽  
Mingsheng Tang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energy ◽  
Reaction Pathway ◽  
Energy Profile ◽  
Free Energy Profile

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 Fundamental reaction pathway and free energy profile of proteasome inhibition by syringolin A (SylA)

2015 ◽  
Vol 13 (24) ◽  
pp. 6857-6865 ◽  
Author(s):  
Donghui Wei ◽  
Mingsheng Tang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Reaction Pathway ◽  
Proteasome Inhibition ◽  
Energy Profile ◽  
Detailed Mechanism ◽  
Free Energy Profile ◽  
Inhibition Reaction

First-principles QM/MM-FE calculations led to understanding the detailed mechanism of the inhibition reaction of proteasome with SylA.

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