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Estrogen Formation via H-Abstraction from the O-H Bond of gem-Diol by Compound I in the Reaction of CYP19A1: Mechanistic Scenario Derived from Multiscale QM/MM Calculations 期刊论文
ACS Catalysis, 2015, 卷号: 5, 期号: 7, 页码: 4175-4179
Authors:  Xu, Kai;  Wang, Yong;  Hirao, Hajime
Adobe PDF(4122Kb)  |  Favorite  |  View/Download：95/1  |  Submit date：2015/10/29
Aromatase  Cpd i  Qm/mm  H-abstraction  Pcet  
Bio-activation of 4-alkyl analogs of 1,4-dihydropyridine mediated by cytochrome P450 enzymes 期刊论文
Journal of Biological Inorganic Chemistry, 2015, 卷号: 20, 期号: 4, 页码: 665-673
Authors:  Li, Xiao-Xi;  Zhang, Xiaoqian;  Zheng, Qing-Chuan;  Wang, Yong
Adobe PDF(1153Kb)  |  Favorite  |  View/Download：72/0  |  Submit date：2015/10/28
Cytochrome P450 Enzyme  Density Functional Calculations  C-c Bond Cleavage  Bond Dissociation Energy  Proton-coupled Electron Transfer