王永

1995年9月—1999年7月，安徽大學，學士，應用物理專業；

1999年9月—2002年7月，河南師範大學，碩士，原子與分子物理專業；

2002年9月—2007年5月，大連化學物理研究所，博士，物理化學專業；

2007年6月—2009年9月，以色列耶路撒冷希伯來大學（Hebrew University of Jerusalem），博士后，計算化學專業；

2009年9月—2012年8月，大連化學物理研究所“所百人計劃”；

2009年9月，大連化學物理研究所，副研究員，項目骨幹；

2011年10月-2011年10月，香港大學訪問學者；

2014年9月—2014年9月，新加坡南洋理工大學訪問學者；

2011年10月，香港“Global Science Press”出版社發行的《Communications in Computational Chemistry》雜誌執行編輯（Managing Editor

1. 國家自然科學基金委重點項目（主要參與人）。題目：多羥基化合物催化氧化制有機酸關鍵科學問題研究；批准號：21233008；資助金額：310萬（作為主要參與人分得31萬）；執行年限：2013.01—2017.12。主持人：徐傑。

2. 國家自然科學基金委面上項目（主持）。題目：[鐵]-、[鐵鐵]-氫化酶及其化學模擬物結構-功能關係及動力學的理論研究；批准號：21173211；資助金額：56萬；執行年限：2012.01——2015.12。

3. 國家自然科學基金委青年基金（主持）。題目：細胞色素P450蛋白酶催化的胺類化合物氧化反應的反應機理的理論研究；批准號：21003116；資助金額：19萬；執行年限：2011.01——2013.12。

4. 大連化學物理研究所“所百人計劃”創新基金（主持）。題目：金屬蛋白酶催化反應機理及動力學的理論研究；批准號：R200901；資助金額：100萬；執行年限：2010.01——2012.12。

5.分子反應動力學國家重點實驗室自主課題（主持）。題目：與酒精性肝病發病機理相關的細胞色素CYP2E1蛋白酶代謝乙醇的反應機理及動力學的理論研究；資助金額：30萬；執行年限：2010.06——2012.05。

6. 教育部留學回國人員科研啟動基金（主持）。題目：細胞色素P450蛋白酶相關的計算機輔助藥物設計；資助金額：3.5萬；執行年限：2011.01——2011.12。

（*--通訊作者）

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-Dimethylbenzamides—High 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.

獲獎情況：

1. 2009-2014年 中科院大連化學物理研究所“百人計劃”

2. 以色列2008-2009 Lady-Davis博士后基金