Education and Research Experience: 

BS (2007),   Harbin Institute of Technology
PhD (2012),  Xiamen University
Prof. (2018), Department of Chemistry, Xiamen university

Principal Research Interests:
Multiscale simulations on catalysis of metalloenzyme; Biological electron transfer; Protein design and biosynthesis

Selected Recent Publications:

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. Deng Weiping; Wang Pan; Wang Binju; Wang Yanliang; Yan Longfei; Li Yanyun; Zhang Qinghong*; Cao Zexing; Wang Ye*; Transformation of Cellulose and Related Carbohydrates into Lactic Acid with Bifunctional Al (III)-Sn (II) Catalysts, Green Chemistry, 2018, 20 (3): 735-744.

9. Wang Binju; Ignacio Fita; Carme Rovira*; Theory Uncovers the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: O2 Release Mediated by Proton-Coupled Electron Transfer, Chemistry-A European. Journal, 2018, 24 (20): 5388-5395.

10.  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.

11.  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.

12.  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.

13.  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.

14.  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.

15.  Wang, J-B.;* 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.

16.  Huang Xiaoqiang#; Wang Binju#; Wang Yajie; Jiang Guangde; Feng Jianqiang; Zhao Huimin*; Photoenzymatic Enantioselective Intermolecular Radical Hydroalkylation, Nature, 2020, 584: 69-74.

17.  Li Jiancheng; Wu Peng; Jiang Wenjun; Li Bin; Wang Binju*; Zhu Hongping*; Herbert W. Roesky*; An Unusual and Facile Synthetic Route to Alumoles, Angewandte Chemie International Edition, 2020, 59 (25): 10027-10031.

18.  Ronny Cheng; Wu Chun*; Cao Zexing*; Wang Binju*; QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase, Physical Chemistry Chemical Physics, 2020, 22 (36), 20922-20928.

19.  Wang Binju; Wang Zhanfeng; Gideon J. Davies; Paul H. Walton*; Carme Rovira*; Activation of O2 and H2O2 by Lytic Polysaccharide Monooxygenases, ACS Catalysis, 2020, 10 (21): 12760-12769.

20.  Wang Zhanfeng; Feng Shishi; Carme Rovira*; Wang Binju*; How Oxygen-binding Enhances Long-range Electron Transfer: Lessons from Reduction of Lytic Polysaccharide Monooxygenases by Cellobiose Dehydrogenase, Angewandte Chemie International Edition, 2021, 60 (5): 2385-2392.

21.  Wang Zhanfeng; Sason Shaik*; Wang Binju*; Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450TT, Journal of the American Chemical Society, 2021, 143 (2): 1005-1016.

22.  Deng Weiping#; Yan Longfei#; Wang Binju#; Zhang Qihui; Song Haiyan; Wang Shanshan; Zhang Qinghong*; Wang Ye*; Efficient Catalysts for the Green Synthesis of Adipic Acid from Biomass, Angewandte Chemie International Edition, 2021, 60 (9): 4712-4719.

23.  Peng Wei; Qu Xiaoyang; Sason Shaik*; Wang Binju*; Deciphering the Oxygen Activation Mechanism at the CuC Site of Particulate Methane Monooxygenase, Nature Catalysis, 2021, 266–273.

24. Jia Liu, Peng Wu, Shengheng Yan, Yuanyuan Li, Zexing Cao, and Binju Wang*. Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX. ACS Catal. 2021, 11, 6141−6152.