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姓    名: 王永 性    别:
学科类别: 单位代码: 121b62
学    历: 博士研究生 职    称: 研究员
电    话: 传    真:
职    务:
电子邮件: wangyong@dicp.ac.cn
通讯地址:
简    历:

学习及工作经历: 1995年9月—1999年7月,安徽大学,学士,应用物理专业;

 

1999年9月—2002年7月,河南师范大学,硕士,原子与分子物理专业;

2002年9月—2007年5月,大连化学物理研究所,博士,物理化学专业;

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;

2009年9月—2012年8月,大连化学物理研究所“所百人计划”;

2009年9月—至今,大连化学物理研究所,副研究员,项目骨干;

2011年10月-2011年10月,香港大学访问学者;

2014年9月—2014年9月,新加坡南洋理工大学访问学者;

2011年10月—至今,香港“Global Science Press”出版社发行的《Communications in Computational Chemistry》杂志执行编辑(Managing Editor)

研究方向:
获奖及荣誉:

1. 2009-2014年 中科院大连化学物理研究所“百人计划” 

2. 以色列2008-2009 Lady-Davis博士后基金
承担科研项目:

1.国家自然科学基金委重点项目(主要参与人)。题目:多羟基化合物催化氧化制有机酸关键科学问题研究;批准号:21233008;资助金额:310万(作为主要参与人分得31万);执行年限:2013.012017.12。主持人:徐杰。 

2.国家自然科学基金委面上项目(主持)。 题目:[]-[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;批准号:21173211;资助金额:56万;执行年限:2012.01——2015.12 

3.国家自然科学基金委青年基金(主持)。 题目:细胞色素P450蛋白酶催化的胺类化合物氧化反应的反应机理的理论研究;批准号:21003116;资助金额:19万;执行年限:2011.01——2013.12 

4.大连化学物理研究所“所百人计划”创新基金(主持)。 题目:金属蛋白酶催化反应机理及动力学的理论研究;批准号:R200901;资助金额:100万;执行年限:2010.01——2012.12 

5.分子反应动力学国家重点实验室自主课题(主持)。 题目:与酒精性肝病发病机理相关的细胞色素CYP2E1蛋白酶代谢乙醇的反应机理及动力学的理论研究;资助金额:30万;执行年限:2010.06——2012.05 

6.教育部留学回国人员科研启动基金(主持)。 题目:细胞色素P450蛋白酶相关的计算机辅助药物设计;资助金额:3.5万;执行年限:2011.01——2011.12 

代表论著:

  1) X. B. Wang, J. W. Chen, Y. Wang, H. B. Xie, Z. Q. Fu, 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, 120, 631. 

  2) X. Q. Zhang, Y. F. Liu*, Y. Wang*, The influence of the adjacent hydrogen bond on the hydroxylation processes mediated by cytochrome P450 side-chain cleavage enzyme. Theor. Chem. Acc. 2014. 133, 1485. 

  3) S. Hong, F. F. Pfaff, E. Kwon, Y. Wang, M.S. Seo, E. Bill, K. Ray, W. Nam, Spectroscopic Capture and Reactivity of a Low-Spin Cobalt(IV)-Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions, Angew. Chem. Int. Ed. 2014, 53, 10403. 

  4) X. X. Li, Q. C. Zheng*, Y. Wang*, H. X. Zhang, Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4-dependent suicidal inactivation of P450, Dalton Trans. 2014, 43, 14833. 

  5) W. N. Oloo, K. K. Meier, Y. Wang, S. Shaik, E. Munck, L, Que, Jr., Identification of a low-spin acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations, Nat. Commun. 2014, 5, 3046. 

  6) Y. Wang*, D. Janardanan, D. Usharani, K. L. Han, L. Que, Jr.*, S. Shaik*, Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex, ACS Catal. 2013, 3, 1334. 

  7) D. M. Li, Y. Wang, K. L. Han, Recent density functional theory model calculations of drug metabolism by cytochrome P450, Coord. Chem. Rev. 2012, 256, 1137. 

  8) X. B. Wang, Y. Wang, J. W. Chen, Y. Q. Ma, J. Zhou, Z. Q. Fu, Computational Toxicological Investigation on the Mechanism and Pathways of Xenobiotics Metabolized by Cytochrome P450: A Case of BDE-47, Environ. Sci. Technol. 2012, 46, 5126. 

  9) P. Schyman, W. Z. Lai, H. Chen, Y. Wang, S. Shaik, The Directive of the Protein: How Does Cytochrome P450 Select the Mechanism of Dopamine Formation? J. Am. Chem. Soc. 2011, 133, 7977. 

  10) S. Shaik, S. Cohen, Y. Wang, H. Chen, D. Kumar, W. Thiel, P450 Enzymes: Their Structure, Reactivity and Selectivity, Modeled by QM/MM Calculations, Chem. Rev. 2010, 110, 949. 

  11) S. Shaik, W. Z. Lai, H. Chen, Y. Wang, The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs, Acc. Chem. Res. 2010, 43, 1154. 

  12) J. Deepa, Y. Wang, P. Schyman, L. Que, Jr., S. Shaik, Fundamental Role of Exchange- Enhanced Reactivity in C-H Activation in S=2 Oxoiron(IV) Complexes, Angew. Chem. Int. Ed. 2010, 49, 3342. 

  13) Y. Wang, D. M. Li, K. L. Han, S. Shaik, An Acyl Group Makes a Difference in the Reactivity Patterns of Cytochrome P450 Catalyzed N-Demethylation of Substituted N,N-DimethylbenzamidesHigh Spin Selective Reactions, J. Phys. Chem. B 2010, 114, 2964. 

  14) D. M. Li, Y. Wang, K. L. Han, C. G. Zhan, Fundamental Reaction Pathways for Cytochrome P450-Catalyzed 5'-Hydroxylation and N-Demethylation of Nicotine, J. Phys. Chem. B 2010, 114, 9023. 

  15) P. Schyman, D. Usharani, Y. Wang, S. Shaik, Brain Chemistry: How Does P450 Catalyze the O-Demethylation Reaction of 5-Methoxytryptamine to Yield Serotonin? J. Phys. Chem. B 2010, 114, 7078. 

  16) Y. Wang, H. Chen, M. Makino, Y. Shiro, S. Nagano, S. Asamizu, H. Onaka, S. Shaik, 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, 131, 6748. 

  17) S. Shaik, Y. Wang, H. Chen, J. S. Song, R. Meir, Valence Bond Modelling and Density Functional Theory Calculations of Reactivity and Mechanism of Cytochrome P450 Enzymes: Thioether Sulfoxidation, Faraday Discuss. 2009, 145, 49. 

  18) Y. Wang, Y. Wang, K. L. Han, 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, 13, 553. 

  19) D. M. Li, Y. Wang, C. L. Yang, K. L. Han, Theoretical study of N-dealkylation of N-cyclopropyl-N-methylaniline catalyzed by cytochrome P450: insight into the origin of the regioselectivity, Dalton Trans., 2009, 291. 

  20) I. I. Ebralidze, G. Leitus, L. J. W. Shimon, Y. Wang, S. Shaik, R. Neumann, Structural variability in manganese(II) complexes of N,N'-bis(2-pyridinylmethylene) ethane (and propane) diamine ligands, Inorg. Chim. Acta 2009, 362, 4713. 

  21) Y. Wang, H. Hirao, H. Chen, H. Onaka, S. Nagano, S. Shaik, 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, 130, 7170. 

  22) H. Hirao, H. Chen, M. A. Carvajal, Y. Wang, S. Shaik, Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-oxo Reagents, J. Am. Chem. Soc. 2008, 130, 3319. 

  23) S. N. Dhuri, M. S. Seo, Y.-M. Lee, H. Hirao, Y. Wang, W. Nam, S. Shaik, 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, 47, 3356. 

  24) Y. Wang, Y. Wang, K. L. Han, 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, 29, 2469. 

  25) Z. F. Liu, Y. Wang, X. F. Yue, K. L. Han, 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, 23, 221. 

  26) Y. Wang, D. Kumar, C. L. Yang, K. L. Han, S. Shaik, 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, 111, 7700. 

  27) 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, 110, 6154. 

  28) 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, 2006, 8, 277. 

  29) X. J. Liu, Y. Wang, K. L. Han, Systematic study on the mechanism of aldehyde oxidation to carboxylic acid by cytochrome P450, J. Biol. Inorg. Chem. 2007, 12, 1073. 

  30) H. M. Wang, Y. Wang, K. L. Han, X. J. Peng, A DFT study of Diels-Alder Reaction of o-Quinone Methides and Various Substituted Ethenes: The Selectivity and Reaction Mechanism, J. Org. Chem. 2005, 70, 4910. 

  31) Y. Q. Qu, Y. Wang, K. L. Han, Quantum chemical study of surface reactions of glycine on the Si(1 0 0)-2 _ 1 surface, Surf. Sci. 2004, 569, 12. 

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