教授
办公室：卢嘉锡楼242　
电话：无　
Email：wangbinju2018@xmu.edu.cn
通讯地址：固体表面物理化学国家重点实验室


个人简历

l 厦门大学博士（2012）
l 以色列希伯来大学博士后（2012-2016）
l西班牙巴塞罗那大学博士后（2016-2018）
l 厦门大学教授（2018-）


研究方向

水相反应和酶催化反应的多尺度模拟，金属酶中O2以及H2O2活化机理，金属酶的理论设计改性


主要代表论文

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, 136, 13895–13901.
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, 137, 7379–7390.
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, 5, 7077–7090.
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, 138, 837–845.
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, 138, 8489-8496.
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. 14876.
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, 1346–1351.
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, 58, 764-768.
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, 9, 4958–4969.
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, 141, 9284.
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, 141, 20079.
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, 141, 19776.
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 Di?erent Catalytically Active Species? J. Am. Chem. Soc. 2020, 142, 2068.