Quantum Mechanical/Molecular Mechanical Study on the Mechanisms of Compound I Formation in the Catalytic Cycle of Chloroperoxidase: An Overview on Heme Enzymes

2008 ◽  
Vol 112 (31) ◽  
pp. 9490-9500 ◽  
Author(s):  
Hui Chen ◽  
Hajime Hirao ◽  
Etienne Derat ◽  
Ilme Schlichting ◽  
Sason Shaik
Keyword(s):  
Catalytic Cycle ◽  
Quantum Mechanical ◽  
Heme Enzymes ◽  
Compound I ◽  
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Principal Active Species of Horseradish Peroxidase, Compound I:  A Hybrid Quantum Mechanical/Molecular Mechanical Study

2005 ◽  
Vol 127 (39) ◽  
pp. 13611-13621 ◽  
Author(s):  
Etienne Derat ◽  
Shimrit Cohen ◽  
Sason Shaik ◽  
Ahmet Altun ◽  
Walter Thiel
Keyword(s):  
Horseradish Peroxidase ◽  
Active Species ◽  
Quantum Mechanical ◽  
Compound I ◽  
Mechanical Study

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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