王斌舉

王斌舉，男，博士，畢業於廈門大學，現任廈門大學化學化工學院教授。

基本介紹

  • 中文名：王斌舉
  • 畢業院校：廈門大學
  • 學位/學歷：博士
  • 職業：教師
  • 專業方向：水溶液以及蛋白環境下化學反應的多尺度理論模擬
  • 任職院校：廈門大學
個人經歷,研究方向,學術成果,

個人經歷

教授(廈門大學2018.08~至今)
博士後(巴塞隆納大學2016.09 ~ 2018.08)
博士後(耶路撒冷希伯來大學2012.09 ~ 2016.09)
博士(廈門大學2007.09 ~ 2012.07)
學士(哈爾濱工業大學2003.09 ~ 2007.07)

研究方向

本課題組研究領域主要是水溶液以及蛋白環境下化學反應的多尺度理論模擬，研究手段包括各種多尺度理論模擬方法，如量子化學計算，分子動力學模擬，量子力學-分子力學組合方法，以及從頭算動力學模擬。通過理論模擬，我們希望解決金屬酶中一系列實驗手段不容易解決的核心問題，包括金屬酶催化機理，O2以及H2O2在金屬酶中活化過程以及含氧中間體反應性質，電子質子轉移微觀機理。在對酶催化機理有深入認識的基礎上，我們將進一步和實驗課題組合作，開發設計基於金屬酶的生物合成反應，用於重要藥物中間體以及化學品中間體的生物合成。

學術成果

  1. 1. B. Wang, D. Usharani, C. Li, S. Shaik*, Theory Uncovers an Unusual Mechanism of DNA Repair of a Lesioned Adenine by AlkB Enzymes. J. Am. Chem. Soc., 2014,
  2. 2. B. Wang, C. Li, K. Dubey, S. Shaik*, QM/MM Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways. J. Am. Chem. Soc. 2015,
  3. 3. B. Wang, Z. Cao, D. Sharon, S. Shaik*, Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO. ACS Catal., 2015,
  4. 4. K. Dubey#, B. Wang#, S. Shaik*. Molecular Dynamic and QM/MM Calculations Predict the Substrate –Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereo-selectivity of Fatty Acid Hydroxylation J. Am. Chem. Soc. 2016,
  5. 5. B. Wang,*, J. Lu, K.D. Dubey, G. Dong, W. Lai,* S. Shaik.* How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems. J. Am. Chem. Soc. 2016,
  6. 6. A. Li#, B. Wang#, A. Ilie, K. D. Dubey, G. Bange, I. V. Korendovych, S. Shaik, M. T. Reetz. A redox-mediated Kemp eliminase. Nat. Commun. 2017.
  7. 7. B. Wang, E. M. Johnston, P. Li, S. Shaik, G. J. Davies, P. H. Walton, C. Rovira. QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate. ACS Catal., 2018,
  8. 8. Zhou, H,# Wang, B,# Wang, F.; Yu, X.; Ma, L.; Li, A.; Reetz. M. Chemo‐and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase. Angew. Chem. Int. Ed. 2019,
  9. 9. B. Wang, P. H. Walton, C. Rovira. The Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases. ACS Catal., 2019,
  10. 10. B. Wang,* Z. Cao, C. Rovira, J. Song, S. Shaik.* Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations. J. Am. Chem. Soc. 2019,
  11. 11. Su, H.; Wang, B.;* Shaik, S.* Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C–C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer. J. Am. Chem. Soc. 2019,
  12. 12. Wu, P.; Fan, F.; Song, J.; Peng, W.; liu, J.; Li, C.; Cao, Z.; Wang, B.* Theory Demonstrated a “Coupled” Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases. J. Am. Chem. Soc. 2019,
  13. 13. Wang, J-B.;* Qun Huang, Q.; Peng, W.; Wu, P.; Yu, D.; Chen, B.; Wang, B.;* Reetz, M.* P450-BM3-Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species? J. Am. Chem. Soc. 2020,

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