l   Ph.D.,Xiamen Univ.,Xiamen, China (2012)

l   Post-Doctor,HebrewUniv., Israel(2012-2016)

l  Post-Doctor, University of Barcelona, Israel (2016-   2018)

Multiscale modeling on reactions in watersolution or metalloenzymes, O2 and H2O2 activation by metalloenzymes , metalloprotein design toward abiological catalysis

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 Different Catalytically Active Species? J. Am. Chem. Soc. 2020, 142, 2068.