Wei’s research focuses on the multiscale theoretical modeling of complex biological systems and the microscopic mechanisms of enzymatic catalysis. We employ a variety of multiscale theoretical simulation methods, including quantum chemistry calculations, molecular dynamics simulations, quantum mechanics/molecular mechanics (QM/MM) hybrid approaches, and ab initio molecular dynamics simulations. Our goal is to address fundamental scientific questions in enzyme-catalyzed reactions that are challenging to elucidate using traditional experimental techniques. Specifically, we investigate the catalytic mechanisms of enzymes involved in C-H bond and N-O bond activation, the activation processes of O₂ and H₂O₂ in metalloenzymes, the reactivity of oxygen-containing intermediates, and the microscopic mechanisms of electron and proton transfer. Additionally, we explore how the internal electric field generated by the protein environment regulates the catalytic cycle of enzymes. Through these studies, we aim to provide fundamental insights into enzymatic catalysis and contribute to the rational design of biocatalysts.
Education & Working Experience
02/2025-now Professor, Shandong University Qingdao, China
07/2023-01/2025 Associate Professor, Institute of Earth Environment, CAS Xi’an, China
09/2019-06/2023 Ph.D candidate, Xiamen University Xiamen, China
10/2018-08/2019 Associate Researcher, Xiamen University Xiamen, China
09/2014-09/2018 Associate Researcher, Qingdao Agricultural University Qingdao, China
09/2012-07/2014 Master candidate, China Agricultural University Beijing, China
08/2010-10/2010 Visitor student, Tokyo University of Agriculture Tokyo, Japan
09/2008-06/2012 Bachelor student, China Agricultural University Beijing, China
Major Funding
National Natural Science Foundation of China (No.: 22403094, 2025.01.01－2027.12.31)
Startup Funding for the Category B of the CAS Hundred Talents Program (2023.07.05－2028.07.05)
Awards
Excellent Doctoral Dissertation of Fujian Province, 2023
Outstanding Young Scientific and Technological Worker of Xi'an Branch of CAS 2024
National Scholarship (Ph.D candidate) 2021
Major Publications (in 5 years)
1. Wei Peng, Xiaoyang Qu, Sason Shaik*, Binju Wang*. Deciphering the oxygen activation mechanism at the CuC site of particulate methane monooxygenase. Nat. Catal.2021, 4, 266-273. (IF＝42.8)
2. Wei Peng, Zikuan Wang,Qiaoyu Zhang, Shengheng Yan, Binju Wang*. Unraveling the Valence state and reactivity of copper centers in membrane-bound particulate methane monooxygenase. J. Am. Chem. Soc. 2023, 145, 25304-25317. (IF＝14.4)
3. Wei Peng#, Shengheng Yan#, Xuan Zhang, Langxing Liao, Jinyan Zhang, SasonShaik*, Binju Wang*. How do preorganized electric fields function in catalytic cycles? The case of the enzyme tyrosine hydroxylase. J. Am. Chem. Soc.2022, 144, 20484-20494. (IF＝14.4)
4. Wei Peng, Zhen Li, Sheng Wang, Binju Wang. Unravelling the C-C and C-N coupling mechanism for the CYP96T1-catalyzed biosynthesis of Amaryllidaceae alkaloids.Mol. Catal. 2023, 550, 113609. ( IF＝3.9)
5. Zhi-Cong He, Tao Zhang, Wei Peng*, Qiong Mei, Qi-Zhao Wang, Fei Ding*. Exploring the neurotoxicity of chiral dinotefuran towards nicotinic acetylcholine receptors: Enantioselective insights into species selectivity. J. Hazard Mater. 2024, 469, 134020.( IF＝13.6)
6. Yiman Fu, Wei Peng*, Xianjin Shi, Yu Huang*,Realization of biomimetic materials for CO2reduction based on bioinspired structural and functional design. Artif. Photosynth. 2024, DOI: https://doi.org/10.1021/aps.4c00012.
7. Jia-Qi Wang, Zhi-Cong He, Wei Peng*, Tian-Hao Han, Qiong Mei, Qi-Zhao Wang, Fei Ding*. Dissecting the enantioselective neurotoxicity of isocarbophos: chiral insight from cellular, molecular, and computational investigations. Chem. Res. Toxicol.2023,36, 535-551. (IF＝3.7)
8. Guiyun Zhao#, Wei Peng#, Kaihui Song, Jingkun Shi, Xingyu Lu, Binju Wang*, Yi-Ling Du*. Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes. Nat. Commun.2021, 12, 7205. (IF＝14.7)
9. Yuanyuan Jiang#, Wei Peng#, Zhong Li, Cai You, Yue Zhao, Dandan Tang, Binju Wang*, Shengying Li*. Unexpected reactions of α,β-unsaturated fatty acids provide insight into the mechanisms of CYP152 peroxygenases. Angew. Chem. Int. Ed.2021, 60, 24694-24701.( IF＝16.823)
10. Xiaodong Zhang#, Yun Hu#, Wei Peng#, Chenghua Gao, Qiong Xing, Binju Wang*, Aitao Li*. Exploring the potential of cytochrome P450 CYP109B1 catalyzed regio-and stereoselective steroid hydroxylation. Front. Chem.2021, 9, 649000.(IF＝3.8)
11. Xianjin Shi, Wei Peng, Yu Huang, Chao Gao, Yiman Fu, zhenyu Wang, Leting Yang, Zixuan Zhu, Junji Cao, Fei Rao, Gangqiang Zhu, Shuncheng Lee Integrable utilization of intermittent sunlight and residual heat for on-demand CO2 conversion with water. Nat. Commun. 2024, Accepted.
12. Tao Zhang, Zhi-Cong He, Qiong Mei*, Wei Peng, Qi-Zhao Wang, Hong-Fei Cheng, Fei Ding*. Monolayer BiOI doped with nonmetals (B, C, N, Si, P, S) to enhance photocatalytic hydrogen precipitation performance. Appl. Surf. Sci. 2024, 669, 160560. (IF＝6.3)
13. Jianbo Wang*, Qun Huang, Wei Peng, Peng Wu, Da Yu, Bo Chen, Binju Wang*, Manfred T. Reetz*. P450-BM3-catalyzed sulfoxidation versus hydroxylation: Acommon or two different catalytically active species? J. Am. Chem. Soc.2020, 142, 2068-2073. (IF＝14.4)