近三年主要论文 (^#共同第一，*通讯作者):

(1) Mingna Zheng, Yanwei Li*, Weiliang Dong, Shanshan Feng, Qingzhu Zhang, Wenxing Wang. Computational biotransformation of polyethylene terephthalate by depolymerase: A QM/MM approach. Journal of Hazardous Materials, 2022, 127017.

(2) Shanshan Feng, Yanwei Li*, Ruiming Zhang, Qingzhu Zhang, Wenxing Wang. Origin of metabolites diversity and selectivity of P450 catalyzed benzo[a]pyrene metabolic activation. Journal of Hazardous Materials, 2022, 435, 129008.

(3) Mingna Zheng, Yanwei Li,* Weiliang Dong, Weixin Zhang, Shanshan Feng, Qingzhu Zhang, and Wenxing Wang, Depolymerase-Catalyzed Polyethylene Terephthalate Hydrolysis: A Unified Mechanism Revealed by Quantum Mechanics/Molecular Mechanics Analysis, ACS Sustainable Chemistry & Engineering, 2022, 10, 7341.

(4) Junhua Zhou#, Xin Zhang#, Yanwei Li*, Shanshan Feng, Qingzhu Zhang, Wenxing Wang, Endocrine-Disrupting Metabolic Activation of 2-Nitrofluorene Catalyzed by Human Cytochrome P450 1A1: A QM/MM Approach. Environment International, 2022, 107355.

(5) Yue Yue^#, Jiaqian Fan^#, Guoqing Xin, Qun Huang, Jian-bo Wang*, Yanwei Li*, Qingzhu Zhang, Wenxing Wang. Comprehensive Understanding of Fluoroacetate Dehalogenase-Catalyzed Degradation of Fluorocarboxylic Acids: A QM/MM Approach. Environmental Science & Technology, 2021, 55, 9817−9825. (Featured Cover Article)

(6) Shanshan Feng, Yue Yue, Mingna Zheng, Yanwei Li*, Qingzhu Zhang,  Wenxing Wang. IsPETase- and IsMHETase-Catalyzed Cascade Degradation Mechanism toward Polyethylene Terephthalate. ACS Sustainable Chemistry & Engineering, 2021, 9, 9823–9832.

(7) Pijun Duan, Xinning Liu, Binhua Liu, Muhammad Akram, Yanwei Li*, Jingwen Pan, Qinyan Yue, Baoyu Gao, XingXu*. Effect of phosphate on peroxymonosulfate activation: Accelerating generation of sulfate radical and underlying mechanism. Applied Catalysis B: Environmental, 2021, 298, 120532.

(8) Chen Yang^#, Zitong Liu^#, Yanwei Li^#, Shuyao Zhou, Chenxi Lu, Yilin Guo, Melissa Ramirez, Qingzhu Zhang, Yu Li, Zhirong Liu, K. N. Houk*, Deqing Zhang*, Xuefeng Guo*. Electric field–catalyzed single-molecule Diels-Alder reaction dynamics. Science Advances, 2021, 7, eabf0689.

(9) Hongxia Zhang^#, Shaixiao Tian^#, Yue Yue, Min Li, Wei Tong, Guangyu Xu, Bo Chen, Ming Ma, Yanwei Li*, and Jian-bo Wang*. Semirational design of fluoroacetate dehalogenase RPA1163 for kinetic resolution of α‑fluorocarboxylic acids on a gram scale. ACS Catalysis, 2020, 10, 3143−3151.

(10) Pijun Duan, Yuanfeng Qi, Shanshan Feng, Xiaoming Pengd Wei Wang, Yue Yue,Yanan Shang, Yanwei Li*, Baoyu Gao, Xing Xu*. Enhanced degradation of clothianidin in peroxymonosulfate/catalyst system via core-shell FeMn @ N-C and phosphate surrounding. Applied Catalysis B: Environmental, 2020, 267, 118717. (Highly Cited Paper)

(11) Yue Yue, Jinfeng Chen, Lei Bao, Junjie Wang, Yanwei Li*, Qingzhu Zhang. Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach. Chemosphere, 2020, 254, 126803.

(12) Shanshan Feng, Yue Yue, Jinfeng Chen, Jie Zhou, Yanwei Li*, Qingzhu Zhang. Biodegradation mechanism of polycaprolactone by a novel esterase MGS0156: a QM/MM approach. Environmental Science: Processes & Impacts, 2020, 22, 2332–2344. (Featured Cover Article)

(13) Yanwei Li*, Yue Yue, Hongxia Zhang, Zhongyue Yang, Hui Wang, Shaixiao Tian, Jian-bo Wang*, Qingzhu Zhang*, Wenxing Wang. Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach. Environment International, 2019, 131, 104999.

(14) Xiaodan Wang, Jinfeng Chen, Xiaowen Tang, Junjie Wang, Ledong Zhu, Weixin Zhang, Hui Wang, Yanwei Li*, Qingzhu Zhang. Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach. Chemosphere, 2019, 221, 11−20.

(15) Lei Bao, Wen Liu, Yanwei Li*, Xueyu Wang, Fei Xu, Zhongyue Yang, Yue Yue, Chenpeng Zuo, Qingzhu Zhang* and Wenxing Wang, Carcinogenic Metabolic Activation Process of Naphthalene by the Cytochrome P450 Enzyme 1B1: A Computational Study. Chemical Research in Toxicology, 2019, 32, 603-612.