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Tunneling Effect That Changes the Reaction Pathway from Epoxidation to Hydroxylation in the Oxidation of Cyclohexene by a Compound I Model of Cytochrome P450 期刊论文
Journal of Physical Chemistry Letters, 2017, 卷号: 8, 期号: 7, 页码: 1557-1561
Authors:  Ranjana Gupta;  Li, Xiao-Xi;  Kyung-Bin Cho;  Guo, Mian;  Lee, Yong-Min;  Wang Y(王永);  Shunichi Fukuzumi;  Wonwoo Nam;  Wang Y(王永)
Adobe PDF(925Kb)  |  Favorite  |  View/Download：113/3  |  Submit date：2017/05/22
DFT studies of the substituent effects of dimethylamino on non-heme active oxidizing species: iron(V)-oxo species or iron(IV)-oxo acetate aminopyridine cation radical species? 期刊论文
Journal of Biological Inorganic Chemistry, 2017, 卷号: 22, 期号: 7, 页码: 987-998
Authors:  Wang F(王芳);  Sun W(孙伟);  Xia CG(夏春谷);  Wang Y(王永);  Wang Y(王永)
Adobe PDF(1516Kb)  |  Favorite  |  View/Download：102/1  |  Submit date：2017/11/24
Non-heme Iron  Epoxidation  Density Functional Theory  Substituent Effect  Cation Radical Species  
Mutable Properties of Nonheme Iron(III)-Iodosylarene Complexes Result in the Elusive Multiple-Oxidant Mechanism 期刊论文
Journal of the American Chemical Society, 2017, 卷号: 139, 期号: 22, 页码: 7444-7447
Authors:  Kang, Yiran;  Li, Xiao-Xi;  Kyung-Bin Cho;  Sun W(孙伟);  Xia CG(夏春谷);  Wonwoo Nam;  Wang Y(王永);  Wang Y(王永)
Adobe PDF(1406Kb)  |  Favorite  |  View/Download：161/4  |  Submit date：2017/07/17
Reactivity Patterns of (Protonated) CompoundII and CompoundI of Cytochrome P450: Which is the Better Oxidant? 期刊论文
Chemistry - A European Journal, 2017, 卷号: 23, 期号: 26, 页码: 6406-6418
Authors:  Li, Xiao-Xi;  Verknica Postils;  Sun, Wei;  AbayomiS.Faponle;  Miquel Sola;  Wang Y(王永);  Wonwoo Nam;  Sam P. de Visser;  Wang Y(王永)
Adobe PDF(1910Kb)  |  Favorite  |  View/Download：72/0  |  Submit date：2017/07/10
Cytochrome P450  Density Functional Calculations  Electronic Structure  Hydroxylation  Oxidation  
Detoxification of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation 期刊论文
Journal of Inorganic Biochemistry, 2016, 卷号: 154, 页码: 21-28
Authors:  Li, Xiao-Xi;  Wang, Yong;  Zheng, Qing-Chuan;  Zhang, Hong-Xing
Adobe PDF(1187Kb)  |  Favorite  |  View/Download：104/3  |  Submit date：2016/02/02
Cytochrome P450 Enzyme  Density Functional Calculations  N-demethylation  Aromatic Hydroxylation  
Synthesis, characterization, and reactivity of a side-on manganese(III)-peroxo complex bearing a pentadentate aminopyridine ligand 期刊论文
Dalton Transactions, 2016, 卷号: 45, 期号: 25, 页码: 10131-10135
Authors:  Du JY(杜俊毅);  Xu DQ(徐大乾);  Zhang, Chunxi;  Xia CG(夏春谷);  Wang Y(王永);  Sun W(孙伟);  Sun W(孙伟);  Wang Y(王永)
Adobe PDF(930Kb)  |  Favorite  |  View/Download：118/2  |  Submit date：2016/08/23
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：71/0  |  Submit date：2015/10/28
Cytochrome P450 Enzyme  Density Functional Calculations  C-c Bond Cleavage  Bond Dissociation Energy  Proton-coupled Electron Transfer  
What factors influence the reactivity of C-H hydroxylation and C=C epoxidation by [Fe-IV(L-ax)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(O)](n+) 期刊论文
Journal of Biological Inorganic Chemistry, 2015, 卷号: 20, 期号: 7, 页码: 1123-1134
Authors:  Wang Yi;  Liu Yuan;  Yang Kun;  He Zhengwen;  Tian Jing;  Xu, Fei;  Guo Hong;  Wang Yong
Adobe PDF(4174Kb)  |  Favorite  |  View/Download：113/1  |  Submit date：2015/11/23
Non-heme  Steric Hindrance  Hydroxylation  Epoxidation  Density Functional Theory