1. 化学和生物化学
2. 金属酶催化化学
3. 理论与计算化学
1. 生物催化（酶催化）
2. 蛋白质（酶）理性改造与设计
3. 人工智能与计算化学
1. Wei Peng , Xiaoyang Qu , Sason Shaik* and Binju Wang*. Deciphering the oxygen activation mechanism at the CuC site of particulate methane monooxygenase. Nature Catalysis, 4, 266-273, 2021.
2. Wei Peng , Zikuan Wang , Qiaoyu Zhang , Shengheng Yan and Binju Wang*. Unraveling the valence state and reactivity of copper centers in membrane-bound particulate methane monooxygenase. Journal of the American Chemical Society, 145, 25304-25317, 2023.
3. Wei Peng , Shengheng Yan , Xuan Zhang , Langxing Liao , Jinyan Zhang , Sason Shaik* and Binju Wang*. How do preorganized electric fields function in catalytic cycles? The case of the enzyme tyrosine hydroxylase. Journal of the American Chemical Society, 144, 20484–20494, 2022.
4. Yuanyuan Jiang , Piqian Gong , Zijia Li , Zhong Li , Yuxuan Li , Binju Wang , He Huang* , Wei Peng* , Xiang Gao* and Shengying Li*. Unexpected activities of CYP152 peroxygenases towards non-carboxylic substrates reveal novel substrate recognition mechanism and catalytic versatility. Angewandte Chemie International Edition, 2025.
5. Zhi-Cong He , Tao Zhang , Wei Peng* and Fei Ding*. Protonation state insights into the influence of biocatalytic function for acetylcholinesterase mediated by neonicotinoids. Biochemistry, 64, 1996-2009, 2025.
6. Zhi-Cong He , Tao Zhang , Xin-Fang Lu , Rui Li , Wei Peng* , Qiong Mei , Qi-Zhao Wang and Fei Ding*. Assessing the nicotinic acetylcholine receptor-mediated enantioselective neurotoxicity of a neonicotinoid-like pollutant, chiral sulfoxaflor: Insight from the two asymmetric centers. Journal of Hazardous Materials, 494, 138468, 2025.
7. Yuanyuan Jiang , Wei Peng , Zhong Li , Cai You , Yue Zhao , Dandan Tang , Binju Wang* and Shengying Li*. Unexpected reactions of α,β-unsaturated fatty acids provide insight into the mechanisms of CYP152 peroxygenases. Angewandte Chemie International Edition, 133, 24694-24701, 2021.
8. Zhi-Cong He , Tao Zhang , Wei Peng* , Qiong Mei , Qi-Zhao Wang and Fei Ding*. Exploring the neurotoxicity of chiral dinotefuran towards nicotinic acetylcholine receptors: Enantioselective insights into species selectivity. Journal of Hazardous Materials, 469, 134020, 2024.
9. Yiman Fu , Wei Peng* , Xianjin Shi and Yu Huang*. Realization of biomimetic materials for CO2 reduction based on bioinspired structural and functional design. Artificial Photosynthesis, 1, 63-80, 2024.
10. Jia-Qi Wang , Zhi-Cong He , Wei Peng* , Tian-Hao Han , Qiong Mei , Qi-Zhao Wang and Fei Ding*. Dissecting the enantioselective neurotoxicity of isocarbophos: Chiral insight from cellular, molecular, and computational investigations. Chemical Research in Toxicology, 36, 535-551, 2023.
11. Zhi-Cong He , Tao Zhang , Wei Peng* , Xin-Fang Lu , Rui Li and Fei Ding*. Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships. Ecotoxicology and Environmental Safety, 292, 117973, 2025.
12. Guiyun Zhao , Wei Peng , Kaihui Song , Jingkun Shi , Xingyu Lu , Binju Wang* and Yi-Ling Du*. Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes. Nature Communications, 12, 7205, 2021.
13. Xianjin Shi , Wei Peng , Yu Huang* , Chao Gao , Yiman Fu , Zhenyu Wang , Leting Yang , Zixuan Zhu , Junji Cao* , Fei Rao , Gangqiang Zhu , Shuncheng Lee and Yujie Xiong*. Integrable utilization of intermittent sunlight and residual heat for on-demand CO2 conversion with water. Nature Communications, 15, 10135, 2024.
14. Wei Peng , Zhen Li , Sheng Wang and Binju Wang*. Unravelling the C-C and C-N coupling mechanism for the CYP96T1-catalyzed biosynthesis of Amaryllidaceae alkaloids. Molecular Catalysis, 550, 113609, 2023.
1. 山东大学“齐鲁青年学者”专项经费, 2025/02/15-2030/02/14, 在研
2. 甲烷单加氧酶新型铜活性氧物种生成及自保护机制的多尺度理论研究, 国家自然科学基金, 2025/01/01-2027/12/31, 在研
3. 中国科学院“百人计划”专项经费, 2023/07/01-2025/01/31, 结题
4. 金属酶催化机制与理性改造, 国家自然科学基金, 2022/01/01-2024/12/31, 结题
5. 基于P450酶调控的自由基反应催化合成氮、硫杂环分子, 国家科技重大专项, 2020/01/01-2024/12/31, 结题
1. 2023年福建省研究生优秀博士学位论文
2. 中国科学院西安分院2023年度“优秀青年科技工作者”
