基本信息
王永  男  博导  中国科学院兰州化学物理研究所
电子邮件: wangyong@licp.cas.cn
通信地址: 甘肃省兰州市天水中路18号中科院兰州化物所OSSO实验室
邮政编码: 930000

仿生氧化反应的理论研究


招收物理化学/生物化学/有机化学等化学专业博士研究生

   
物理化学/生物化学/有机化学等化学专业
070304-物理化学(含:化学物理)
070303-有机化学
070320-计算机化学
金属蛋白酶及其化学模拟物催化反应的机理及动力学研究
反应动力学
反应机理
QM/MM

教育背景

2002-09--2007-05   中科院大连化学物理研究所   博士
1999-09--2002-07   河南师范大学   硕士
1995-09--1999-07   安徽大学   学士
学历
中科院大连化学物理研究所 -- 研究生
学位
中科院大连化学物理研究所 -- 博士
出国学习工作
2007年6月---2009年9月,以色列耶路撒冷希伯来大学(Hebrew University of Jerusalem),博士后,计算化学专业;

工作经历

2015.04--至今       中科院兰州化学物理研究所 研究员

2009-09--2015-04 中科院大连化学物理研究所 副研究员 

2007-05--2009-09 以色列希伯来大学 博士后 


社会兼职
2011-01-01-今,《Communications in Computational Chemistry》杂志, 执行编辑(Managing Editor)

专利与奖励

   
奖励信息
(1) 兰州化物所特聘“优秀人才”研究员计划, 一等奖, 研究所(学校), 2015
(2) 大连化物所****, 一等奖, 研究所(学校), 2009
(3) Lady-Davis博士后奖, 一等奖, 其他, 2008

出版信息

   
发表论文
(1) Proton-Promoted and Anion-Enhanced Epoxidation of Olefins by Hydrogen Peroxide in the Presence of Nonheme Manganese Catalysts, J. Am. Chem. Soc., 2016, 第 3 作者
(2) Detoxification of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation, J. Inorg. Biochem., 2016, 第 2 作者
(3) Transformation pathways of MeO-PBDEs catalyzed by active center of P450 enzymes: A DFT investigation employing 6-MeO-BDE-47 as a case, Chemosphere, 2015, 第 3 作者
(4) Theoretical Investigations on Rh(III)-Catalyzed Cross-Dehydrogenative Aryl-Aryl Coupling via C-H Bond Activation, Journal of Physical Chemistry A, 2015, 通讯作者
(5) Bio-activation of 4-Alkyl Analogues of 1,4-Dihydropyridine Mediated by Cytochrome P450 Enzymes, Journal of Biological Inorganic Chemistry, 2015, 通讯作者
(6) Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role, Computational and Theoretical Chemistry, 2015, 通讯作者
(7) 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, ACS Catalysis, 2015, 通讯作者
(8) Spectroscopic Capture and Reactivity of a Low-Spin Cobalt(IV)-Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions, Angew. Chem. Int. Ed., 2014, 第 4 作者
(9) Identification of a low-spin acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations, Nat. Commun., 2014, 第 3 作者
(10) Theoretical Insights into the Reductive Metabolism of CCl4 by Cytochrome P450 Enzymes and the CCl4-dependent Suicidal Inactivation of P450, Dalton Transactions, 2014, 通讯作者
(11) The Influence of the Adjacent Hydrogen Bond on the Hydroxylation Processes Mediated by Cytochrome P450 Side-chain Cleavage Enzyme, Theoretical Chemistry Accounts, 2014, 通讯作者
(12) Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex, ACS Catalysis, 2013, 通讯作者
(13) Recent density functional theory model calculations of drug metabolism by cytochrome P450, Coord. Chem. Rev., 2012, 第 2 作者
(14) Computational Toxicological Investigation on the Mechanism and Pathways of Xenobiotics Metabolized by Cytochrome P450: A Case of BDE-47, Environ. Sci. Technol., 2012, 第 2 作者
(15) The Directive of the Protein How Does Cytochrome P450 Select the Mechanism of Dopamine Formation, J. Am. Chem. Soc., 2011, 第 4 作者
(16) Fundamental Role of Exchange- Enhanced Reactivity in C-H Activation in S=2 Oxoiron(IV) Complexes, Angew. Chem. Int. Ed., 2010, 第 2 作者
(17) P450 Enzymes: Their Structure, Reactivity and Selectivity, Modeled by QM/MM Calculations, Chem. Rev., 2010, 第 3 作者
(18) How Does P450 Catalyze the O-Demethylation Reaction of 5-Methoxytryptamine to Yield Serotonin,  J. Phys. Chem. B, 2010, 第 3 作者
(19) An Acyl Group Makes a Difference in the Reactivity Patterns of Cytochrome P450 Catalyzed N-Demethylation of Substituted N,N-Dimethylbenzamides—High Spin Selective Reactions, J. Phys. Chem. B, 2010, 第 1 作者
(20) Fundamental Reaction Pathways for Cytochrome P450-Catalyzed 5-Hydroxylation and N-Demethylation of Nicotine, J. Phys. Chem. B, 2010, 第 2 作者
(21) The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs, Acc. Chem. Res., 2010, 第 4 作者
(22) Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to an Antitumor Derivative by Cytochrome P450 StaP: The Catalytic Role of Water Molecules, J. Am. Chem. Soc., 2009, 第 1 作者
(23) Valence Bond Modelling and Density Functional Theory Calculations of Reactivity and Mechanism of Cytochrome P450 Enzymes: Thioether Sulfoxidation, Faraday Discuss., 2009, 第 2 作者
(24) Theoretical study of cyclohexane hydroxylation by three possible isomers of [FeIV(O)(R-TPEN)]2+: does the pentadentate ligand wrapping around the metal center differently lead to the different stability and reactivity, J. Biol. Inorg. Chem., 2009, 第 2 作者
(25) Theoretical study of N-dealkylation of N-cyclopropyl-N-methylaniline catalyzed by cytochrome P450: insight into the origin of the regioselectivity, Dalton Trans., 2009, 第 2 作者
(26) Structural variability in manganese(II) complexes of N,N-bis(2-pyridinylmethylene) ethane (and propane) diamine ligands, Inorg. Chim. Acta, 2009, 第 4 作者
(27) Electron Transfer Activation of Chromopyrrolic Acid by Cytochrome P450 En Route to the Formation of an Antitumor Indolocarbazole Derivative: Theory Supports Experiment, J. Am. Chem. Soc., 2008, 第 1 作者
(28) Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-oxo Reagents, J. Am. Chem. Soc., 2008, 第 4 作者
(29) Experiment and Theory Reveal the Fundamental Difference between Two-State and Single-State Reactivity Patterns in Nonheme Fe(IV)=O vis-a-vis Ru(IV)=O Oxidants, Angew. Chem. Int. Ed., 2008, 通讯作者
(30) Comparison Between [Fe-IVO)(TMC)(NCMe)]2+ and [Fe-IV(O) (TMCS)]+ Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities, Chem. J. Chinese. U., 2008, 第 2 作者
(31) Insertion of O-H bond of Rh(II)-methylene carbene into alcohols: A stepwise mechanism more plausible than a concerted mechanism, Chem. Res. Chinese U., 2007, 第 2 作者
(32) Theoretical Study of N-Demethylation of Substituted N,N-Dimethylanilines by Cytochrome P450: The Mechanistic Significance of Kinetic Isotope Effect Profiles, J. Phys. Chem. B, 2007, 第 1 作者
(33) Y. Wang, C. L. Yang, H. M. Wang, K. L. Han, S. Shaik, A New Mechanism of Ethanol Oxidation Mediated by Cytochrome P450 2E1: Bulk Polarity of the Active Site Makes a Difference, ChemBioChem, 2007, 第 1 作者
(34) Systematic study on the mechanism of aldehyde oxidation to carboxylic acid by cytochrome P450, J. Biol. Inorg. Chem., 2007, 第 2 作者
(35) Y. Wang, H. M. Wang, Y. H. Wang, C. L. Yang, L. Yang, K. L. Han, Theoretical Study of the Mechanism of Acetaldehyde Hydroxylation by Compound I of CYP2E1, J. Phys. Chem. B, 2006, 第 1 作者
(36) A DFT study of Diels-Alder Reaction of o-Quinone Methides and Various Substituted Ethenes: The Selectivity and Reaction Mechanism, J. Org. Chem., 2005, 第 2 作者
(37) Quantum chemical study of surface reactions of glycine on the Si(1 0 0)-2 _ 1 surface, Surf. Sci., 2004, 第 2 作者

科研活动

   
科研项目
( 1 ) 细胞色素P450 蛋白酶催化的胺类化合物氧化反应的反应, 主持, 国家级, 2011-01--2013-12
( 2 ) 金属蛋白酶反应机理及动力学, 主持, 市地级, 2010-01--2013-12
( 3 ) 细胞色素CYP2E1酶代谢乙醇的反应机理及动力学的理论研究, 主持, 研究所(学校), 2010-06--2012-05
( 4 ) 细胞色素P450蛋白酶催化反应的反应机理及动力学的理论研究 , 主持, 国家级, 2011-01--2013-12
( 5 ) [铁]-、[铁铁]-氢化酶及其化学模拟物结构-功能关系及动力学的理论研究, 主持, 国家级, 2012-01--2015-12
( 6 ) 多羟基化合物催化氧化制有机酸关键科学问题研究, 参与, 国家级, 2013-01--2017-12
( 7 ) 兰州化物所特聘“优秀人才”计划, 主持, 市地级, 2015-05--2018-12
参与会议
(1)The Magic Power of Acidic Adduct in Nonheme Chemistry   Yong Wang   2014-07-21
(2)The Magic Power of Acidic Adduct in Nonheme Chemistry   Yong Wang   2013-11-04

指导学生

现指导学生

康怡然  博士研究生  070304-物理化学