Curriculum Vitae
Yanwei Li
Work address: Environment Research Institute, Shandong University, Qingdao, 266237, PR China
Phone: +86-0532-58631990
E-mail: lyw@sdu.edu.cn
Academic Appointments
09/2017-now Associate Professor, Environment Research Institute, Shandong University
11/2015-11/2016 Visiting Scholar, Department of Chemistry and Biochemistry, University of California, Los Angeles (with Prof. Kendall Houk, web: http://www.chem.ucla.edu/houk/)
07/2014-09/2017 Assistant Professor, Environment Research Institute, Shandong University
Education
09/2009-07/2014 PhD. Environmental Science, Environment Research Institute, Shandong University, China (with Prof. Qingzhu Zhang);
Thesis: Theoretical Study on the Catalytic Mechanisms of Typical Environment Related Enzyme Systems
09/2005-07/2009 B. S. Chemistry, School of Chemistry and Chemical Engineering, Shandong University, China;
Thesis: Theoretical Study of Catalytic Reaction Mechanism of Gentisate Dioxygenase.
Research Interests
Our research group mainly integrates first-principles simulations and experimental approaches in solving problems in the field of Environmental Catalysis and Environmental Toxicology. Specifically, we focused on computer aided engineering of enzymes/catalysts in the efficient remediation of environmental pollutants and in-depth understanding of transformation/toxicity mechanisms of pollutant molecules by enzymes in human body. We have published more than 40 refereed articles and some of them were selected as Covers (CS&T, 2016), some were featured by C&EN (SA, 2018), some were selected as Best Papers (ES:Nano, 2019).
Journal Reviewer
Applied Catalysis B: Environmental, Environmental Microbiology, Science of the Total Environment, Chemosphere, Frontiers of Environmental Science and Engineering, Journal of Physical Chemistry, ACS Omega
Grants and Awards
1. Future Scholars of Shandong University, 2018-2022, 2018WLJH54, Role: PI
2. National Major Science and Technology Program for Water Pollution Control and
2.Treatment, Project Number: 2017zx07202-002), 2017-2020. Role: PI for Sub-subject
3. National Nature Science Foundation of China, 2017-2020. Project Number: 91644214. Role: PI for Sub-subject
4. National Nature Science Foundation of China, 2016-2018. Project Number: 21577082. Role: PI
5. Shandong Provincial Natural Science Foundation, China, 2015-2016. Project no. ZR2015PB002. Role: PI
6. Independent Innovation Foundation of Shandong University, 2014-2017. Project Number: 2009JC016. Role: PI
Publications
(Corresponding author: *, Co-first author: #)
(40) 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.
(39) 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.
(38) Pijun Duan, Yuanfeng Qi, Shanshan Feng, Xiaoming Peng, 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.
(37) Lu Liu, Xing Xu, Yanwei Li, Ruidian Su, Qian Li,*, Weizhi Zhou, Baoyu Gao, Qinyan Yue. One-step synthesis of “nuclear-shell” structure iron-carbon nanocomposite as a persulfate activator for bisphenol A degradation. Chemical Engineering Journal, 2020, 382, 122780.
(36) Jie Zhou, Ledong Zhu, Jinfeng Chen, Wei Wang, Ruiming Zhang, Yanwei Li, Qingzhu Zhang*, Wenxing Wang. Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study. Science of the Total Environment, 2020, 709, 135897
(35) Ledong Zhu, Jie Zhou, Ruiming Zhang, Xiaowen Tang, Junjie Wang, Yanwei Li, Qingzhu Zhang*, Wenxing Wang. Degradation mechanism of biphenyl and 4-4’-dichlorobiphenyl cisdihydroxylation by non-heme 2,3 dioxygenases BphA: A QM/MM approach. Chemosphere, 2020, 247, 125844.
(34) Zhisheng Song, Yue Yue, Shanshan Feng, Hui Sun, Yanwei Li, Fei Xu, Qingzhu Zhang*, Wenxing Wang. Cysteine dioxygenase catalyzed CeF bond cleavage: An in silico approach. Chemical Physics Letters, 2020, 750, 137449.
(33) 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.
(32) 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, 231, 126-133.
(31) 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 Toxicology, 2019, 32, 603-612.
(30) Pijun Duan, Tengfei Ma, Yue Yue, Yanwei Li*, Xue Zhang, Yanan Shang, Baoyu Gao, Qingzhu Zhang, Qinyan Yue and Xing Xu*. Fe/Mn nanoparticles encapsulated in nitrogen-doped carbon nanotubes as a peroxymonosulfate activator for acetamiprid degradation. Environmental Science: Nano, 2019, 6, 1799-1811. (ES:Nano Best Papers Collection)
(29) Cheng Chen, Tengfei Ma, Yanan Shang, Baoyu Gao*, Bo Jin, Hongbing Dan, Qian Li, Qinyan Yue, Yanwei Li, Yu Wang, Xing Xu*. In-situ pyrolysis of Enteromorpha as carbocatalyst for catalytic removal of organic contaminants: Considering the intrinsic N/Fe in Enteromorpha and non-radical reaction. Applied Catalysis B: Environmental, 2019, 250, 382-395.
(28) Yanan Shang, Cheng Chen, Ping Zhang, Qinyan Yue, Yanwei Li, Baoyu Gao, Xing Xu. Removal of sulfamethoxazole from water via activation of persulfate by Fe3C@NCNTs including mechanism of radical and nonradical process. Chemical Engineering Journal, 2019, 375, 122004.
(27) Jinfeng Chen, Junjie Wang, Yanwei Li, Xiaodan Wang, Tao Zhuang*, Qingzhu Zhang, Wenxing Wang. Catalysis mechanism of oxidized polyvinyl alcohol by pseudomonas hydrolase: Insights from molecular dynamics and QM/MM analysis. Chemical Physics Letters, 2019, 721, 49–56.
(26) Junjie Wang, Jinfeng Chen, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Ledong Zhu, Yanhui Sun, Qingzhu Zhang, and Wenxing Wang, Catalytic Mechanism for 2,3-Dihydroxybiphenyl Ring Cleavage by Nonheme Extradiol Dioxygenases BphC: Insights from QM/MM Analysis. J. Phys. Chem. B, 2019, 123, 2244−2253.
(25) Yuxia Liu, Wei Xu, Lei Bao, Yanwei Li, Sitong Liu, Qingzhu Zhang, Daniel S. Alessi, Kurt O. Konhauser*, Huazhang Zhao*, Cell surface characterization and trace metal adsorptive properties of anaerobic ammonium-oxidizing (anammox) consortia. Chemosphere, 2019, 221, 11-20.
(24) Yanwei Li, Xiaodan Wang, Ruiming Zhang, Junjie Wang, Zhongyue Yang, Likai Du*, Xiaowen Tang, Qingzhu Zhang*, Wenxing Wang, Computational Evidence for the Enzymatic Transformation of 2-hydroxypropylphosphonate to Methylphosphonate, ACS Earth and Space Chemistry, 2018, 2, 888−894.
(22)Junjie Wang, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Ledong Zhu, Jinfeng Chen, Yanhui Sun, Qingzhu Zhang*, Wenxing Wang, Computational evidence for the degradation mechanism of haloalkane dehalogenase LinB and mutants of Leu248 to 1-chlorobutane, Physical Chemistry Chemical Physics, 2018, 20, 20540-20547.
(23) Ledong Zhu, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Junjie Wang, Qingzhu Zhang, Wenxing Wang, QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme, Bioorganic Chemistry, 2018, 80, 453-460.
(21) Zhongyue Yang#, Song Yang#, Peiyuan Yu#, Yanwei Li#, Charles Doubleday, Jiyong Park, Ashay Patel, Byung-sun Jeon, William K. Russell, Hung-wen Liu, David H. Russell, and Kendall N. Houk*, Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition, Proceedings of the National Academy of Sciences of the United States of America, 2018, 115, E848-E855.
(20) Jianxin Guan#, Chuancheng Jia#, Yanwei Li#, Zitong Liu#, Jinying Wang, Zhongyue Yang, Chunhui Gu, Dingkai Su, Kendall N. Houk*, Deqing Zhang*, and Xuefeng Guo*, Direct single-molecule dynamic detection of chemical reactions. Science Advances, 2018, 4, eaar2177.
(Highlighted by C&EN)
https://cen.acs.org/articles/96/i8/Graphene-device-reveals-stepstep-dynamics.html
(19) Likai Du*, Fang Liu, Yanwei Li, Zhongyue Yang, Qingzhu Zhang, Chaoyuan Zhu, Jun Gao*. Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model. Journal of Physical Chemistry C, 2018, 122, 5, 2821−2831.
(18) Lihua Bie, Fang Liu, Yanwei Li, Tiange Dong, Jun Gao, Likai Du*, Qiaoxia Yuan*. Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complex, Physical Chemistry Chemical Physics, 2018, 20, 15852−15862.
(17) Yanwei Li, Lei Bao, Ruiming Zhang, Xiaowen Tang, Qingzhu Zhang*, Wenxing Wang, Insights into the error bypass of 1-Nitropyrene DNA adduct by DNA polymerase i: A QM/MM study, Chemical Physics Letters, 2017, 686, 12−17.
(16) Chengqiang Wang#, Yanwei Li#, Chenxi Qiu#, Shihao Wang, Jinjin Ma, Yu Shen, Qingzhu Zhang, Binghai Du, Yanqin Ding* and Xiaoming Bao*, Identification of Important Amino Acids in Gal2p for Improving the L-arabinose Transport and Metabolism in Saccharomyces cerevisiae, Frontiers in Microbiology, 2017, 8, 1391.
(15) Zhongfei Ren, Xing Xu*, Baoyu Gao*, Yanwei Li, Jian Kong, Yanan Shang, Wen Song, Qingzhu Zhang, Capture of perchlorate by a surface-modified bio-sorbent and its bioregeneration properties: Adsorption, computations and biofouling, Chemosphere, 2017, 185, 152-161.
(14) Zhongfei Ren , Xing Xu*, Shutao Qi, Yanwei Li, Baoyu Gao, Wen song, Peng Jiang, Uptake of phosphate and Cr(VI) by amine-functionalized Chinese reed: Considering the computations and characteristics analysis, Journal of the Taiwan Institute of Chemical Engineers, 2017, 72, 85-94.
(13) Elizabeth L. Noey, Zhongyue Yang, Yanwei Li, Hannah Yu, Rachel N. Richey, Jeremy M. Merritt, Douglas P. Kjell, and K. N. Houk*, Origins of regioselectivity in the Fischer indole synthesis of a selective androgen receptor modulator, Journal of Organic Chemistry, 2017, 82, 5904−5909.
(12) Xiaowen Tang; Ruiming Zhang; Yanwei Li; Qingzhu Zhang*; Wenxing Wang, Enantioselectivity of haloalkane dehalogenase LinB on the degradation of 1,2-dichloropropane: A QM/MM study, Bioorganic Chemistry, 2017, 73, 16-23.
(11) Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang*, Wenxing Wang, Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase, Catalysis Science & Technology, 2016, 6(1): 73-80. (Outside Front Cover)
(10) Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang*, Wenxing Wang, How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase, International Journal of Molecular Sciences, 2016, 17(8), 1372.
(9) Peiyuan Yu#, Zhongyue Yang#, Yong Liang, Xin Hong, Yanwei Li, Kendall Houk*, Distortion-Controlled Reactivity and Molecular Dynamics of Dehydro-Diels-Alder Reactions, Journal of the American Chemical Society, 2016, 138(26), 8247-8252.
(8) Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang*, Wenxing Wang, Insight into the Catalytic Mechanism of meta-Cleavage Product Hydrolase BphD: A Quantum Mechanics/Molecular Mechanics Study, RSC Advances, 2015, 5(82): 66591-66597.
(7) Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang*, Wenxing Wang, Insights into the Catalytic Mechanism of Chlorophenol 4-Monooxygenase: A Quantum Mechanics/Molecular Mechanics Study, RSC Advances, 2015, 5(18), 13871-13877.
(6) Chengqiang Wang#, Xiaoming Bao#, Yanwei Li, Chunlei Jiao, Jin Hou, Qingzhu Zhang, Weixin Zhang, Weifeng Liu, Yu Shen*, Cloning and characterization of heterologous transporters in Saccharomyces cerevisiae and identification of important amino acids for xylose utilization, Metabolic Engineering, 2015, 30: 79-88.
(5) Yanwei Li, Xiangli Shi , Qingzhu Zhang*, Jingtian Hu, Jianmin Chen, and Wenxing Wang, Computational evidence for the detoxifying mechanism of epsilon class glutathione transferase Toward the Insecticide DDT, Environmental Science & Technology, 2014, 48 (9): 5008-5016.
(4) Kuangcai Chen, Hua Jin, Yanwei Li, Junyoung Shin, Jae-Min Lim, Yong-Ill Lee, Isomeric quantification of O-diglycosyl flavonoids by a complex-free kinetic method using ESI/QToF mass spectrometry. Microchemical Journal, 2014, 117, 46-51.
(3) Yanwei Li, Lei Ding, Qingzhu Zhang*, Wenxing Wang, MD and QM/MM study on catalytic mechanism of a FAD-dependent enzyme ORF36: For nitro sugar biosynthesis, Journal of Molecular Graphics & Modelling, 2013, 44: 9-16.
(2) Yanwei Li, Xiaomin Sun, Likai Du, Qingzhu Zhang*, Wenxing Wang, QM/MM Study on the Spontaneous Reactivation Mechanism of (±)Methamidophos-inhibited-acetylcholinesterase, Computational and Theoretical Chemistry, 2012, 980: 108-114.
(1) Yanwei Li, Likai Du, Yueming Hu, Xiaomin Sun, Jingtian Hu*, Theoretical Study on the Aging and Reactivation Mechanism of Tabun-inhibited-acetylcholinesterase by Using QM/MM Method, Canadian Journal of Chemistry. 2012, 90(4): 376-383.
