李延伟｜山东大学｜学者主页

2026

基于结构解析与催化机制的混杂酯酶工程改造及其聚氨酯降解性能强化（英文）

Jiawei Liu, Mingna Zheng, Yuan Wen, Wei Xia, Xu Han, Jie Zhou, Weidong Liu, Ren Wei, Yanwei Li, Weiliang Dong, Min Jiang

Engineering

2026

原子配位工程与污染物协同调控零氧化剂添加的自驱动单原子催化用于可持续水净化（英文）

田青柏，刘艳彪，李倩，赵学敏，李延伟，李宁，王燕杉，石岩，许醒

Science Bulletin

2026

Residue-Position-Dependent Modulation of Urethanase Activity for Polyurethane Depolymerization

Mingna Zheng, Jiawei Liu, Xiaomin Zhu, Caihua Liang, Ziqin Li, Qingzhu Zhang, Weixin Zhang, Wenxing Wang, Ren Wei, Weiliang Dong, Yanwei Li

ACS Catalysis

DOI

2026

Cytochrome P4501A1-Catalyzed Regioselective Activation Mechanism of PAHs and Their Nitrogen-Containing Derivatives

Zexi Hou, Chenyang Tong, Mingna Zheng, Weixin Zhang, Qingzhu Zhang, Wenxing Wang, Yanwei Li

Chemical Research in Toxicology

DOI

2025

Nanosecond-scale single-molecule reaction dynamics for scalable synthesis on a chip

Chen Yang, Shuyao Zhou, Yilin Guo, Zexi Hou, Junhao Li, Zhirong Liu, Zitong Liu, Zitong Liu, Yanwei Li, Deqing Zhang, Yanwei Li, Kendall N. Houk, Xuefeng Guo

National Science Review

DOI

2025

Internal Electric Field Boosts Enzyme-Catalyzed Polylactide Depolymerization

Mingna Zheng, Jinfeng Chen, Weiliang Dong, Ren Wei, Xiaowen Tang, Qingzhu Zhang, Wenxing Wang, Yanwei Li

ACS Sustainable Chemistry & Engineering

DOI

2025

Synergy of nanoclusters/single atoms regulates sustainable oxidation pathways for self-motivated Fenton-like processes

Mengyao Fan, Yanwei Li, Tianran Zhang, Zhaokai Gao, Yanyou Wu, Yanan Shang, Zongchao Huo, Xuemin Zhao, Yue Gao, Longlong Geng, Xing Xu

Water Research

DOI

2025

Enhanced volatile methylsiloxanes degradation through designed enzyme local electric field

Mingna Zheng, Yanwei Li, Jinfeng Chen, Weixin Zhang, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2025

Dissecting Key Factors Influencing Electrochemical Conversion of Carbon Solutions over Nickel Single Atoms

Feng Li, Ningru Wang, Ye‐Bin Zou, Yanwei Li, Xin‐Ming Hu

Small

DOI

2025

Unusual depolymerization mechanism of Poly(ethylene terephthalate) by hydrolase 202

Ningru Wang, Yanwei Li, Mingna Zheng, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

Chemosphere

DOI

2024

Enzymatic Degradation toward Herbicides: The Case of the Sulfonylureas

Mingna Zheng, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Environmental Science & Technology

DOI

2024

Pore modulation of single atomic Fe sites for ultrafast Fenton-like chemistry with amplified electron migration oxidation

Kexin Yin, Xing Xu, Qinyan Yue, Yanan Shang, Yanwei Li, Yue Gao, Baoyu Gao

Water Research

DOI

2024

BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach

Ningru Wang, Yanwei Li, Mingna Zheng, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2024

Hydrolase-Catalyzed Depolymerization Mechanism toward Crystalline and Amorphous Polyethylene Terephthalate

Mingna Zheng, Yanwei Li, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

ACS Sustainable Chemistry & Engineering

DOI

2024

Regioselective enzymatic depolymerization of aromatic-aliphatic polyester revealed by computational modelling

Mingna Zheng, Yanwei Li, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2024

Synchronously enhanced dual oxidation pathways via engineered Co-Nx/Co3O4 for high-efficiency degradation of versatile antibiotics

Yujie Wang, Yan Chen, Bingliang Yu, Yaru Yang, Ningru Wang, Jingren Yang, Bin Li, Yanwei Li, Xing Xu

Journal of Hazardous Materials

DOI

2024

Novel polyurethane-degrading cutinase BaCut1 from Blastobotrys sp. G-9 with potential role in plastic bio-recycling

Zhitong Jiang, Xue Chen, Huizhen Xue, Zhoukun Li, Jinhui Lei, Mingzhou Yu, Xin Yan, Hui Cao, Jie Zhou, Jiawei Liu, Mingna Zheng, Weiliang Dong, Yanwei Li, Zhongli Cui

Journal of Hazardous Materials

DOI

2024

Fenton-like activity and pathway modulation via single-atom sites and pollutants comediates the electron transfer process

Jirui Guo, Yujie Wang, Yanan Shang, Kexin Yin, Qian Li, Baoyu Gao, Yanwei Li, Xiaoguang Duan, Xing Xu

Proceedings of the National Academy of Sciences

DOI

2024

Prochiral Selectivity in Enzymatic Polyethylene Terephthalate Depolymerization Revealed by Computational Modeling

Mingna Zheng, Xiaomin Zhu, Yanwei Li, Qingzhu Zhang, Weiliang Dong, Wenxing Wang

ACS ES&T Engineering

DOI

2024

Solution-processable polymers of intrinsic microporosity for selective silver removal from aqueous solution and subsequent disinfection by silver-laden coatings

Xinbo Wang, Hao Qiu, Yu Wang, Cong Yu, Pengcheng Ma, Xinning Liu, Yanwei Li, Zhaojie Cui, Bin Shan, Hang Yin

Separation and Purification Technology

DOI

2024

Computational study on the endocrine-disrupting metabolic activation of Benzophenone-3 catalyzed by cytochrome P450 1A1: A QM/MM approach

Zijian Leo Wang, Ruiming Zhang, Ruiming Zhang, Yanwei Li, Qingzhu Zhang, Wenxing Wang, Qiao Wang

Chemosphere

DOI

2024

The application strategies and progresses of silicon-based minerals in advanced oxidation processes for water decontamination

Jiasheng Mao, Wei Hong, Qian Li, Yue Gao, Yue Jiang, Yanwei Li, Bin Li, Baoyu Gao, Xing Xu

Coordination Chemistry Reviews

DOI

2024

Metal-free diatomaceous carbon-based catalyst for ultrafast and anti-interference Fenton-like oxidation

Kexin Yin, Jingren Yang, Yanwei Li, Qian Li, Xing Xu

Chinese Chemical Letters

DOI

2024

Selective and ultrafast oxidation of multiple pollutants by biomorphic diatomite-based catalyst and stable catalytic Fenton-like membrane: Degradation behavior and mechanism analysis

Kexin Yin, Wei Hong, Jingren Yang, Yanwei Li, Yue Gao, Qian Li, Xing Xu

Environmental Pollution

DOI

2023

Enantioselectivity and origin of enhanced efficiency in polyethylene terephthalate hydrolases catalyzed depolymerization

Mingna Zheng, Yanwei Li, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2023

Repeated fluctuation of Cu2+ concentration during photocatalytic purification of SMZ-Cu2+ combined pollution: Behavior, mechanism and application

Zitong Yang, Yunkai Sun, Zexi Hou, Haiyan Yu, Mingxue Li, Yanwei Li, Yude Li, Baoyu Gao, Shiping Xu

Journal of Hazardous Materials

DOI

2023

Selective cascade activation of polycyclic aromatic hydrocarbons in human cells: Role of enzyme's intrinsic electric field

Mingna Zheng, Yanwei Li, Qingzhu Zhang, Wenxing Wang

The Science of The Total Environment

DOI

2023

Ultrafast oxidation of refractory organics via PMS activation by Si-O doped biomimetic montmorillonite: Simultaneous enhanced radical/electron transfer pathways and efficient catalytic membrane system

Jiasheng Mao, Kexin Yin, Yang Zhang, Yanan Shang, Qian Li, Yanwei Li, Baoyu Gao, Xing Xu

Applied Catalysis B: Environmental

DOI

2023

Hepatotoxicity assessment investigations on PFASs targeting L-FABP using binding affinity data and machine learning-based QSAR model

Jiayi Zhao, Xiaoyue Shi, Zhiqin Wang, Sijie Xiong, Yongfeng Lin, Xiaoran Wei, Yanwei Li, Xiaowen Tang

Ecotoxicology and Environmental Safety

DOI

2023

Regioselective oxidation of heterocyclic aromatic hydrocarbons catalyzed by cytochrome P450: A case study of carbazole

Zexi Hou, Yanwei Li, Mingna Zheng, Xinning Liu, Qingzhu Zhang, Wenxing Wang

Ecotoxicology and Environmental Safety

DOI

2023

P450-catalyzed polyethylene oligomer degradation: A quantum mechanics/molecular mechanics study

Mingna Zheng, Yanwei Li, Weiliang Dong, Jie Shen, Qingzhu Zhang

Journal of Cleaner Production

DOI

2023

Oxygen vacancies-mediated CuO@N-doped carbon nanocomposites for non-radical-dominated photothermal catalytic degradation of contaminants

Yi Chen, Yuntong Dai, Yanwei Li, Zexi Hou, Baoyu Gao, Qinyan Yue, Qian Li

Journal of Cleaner Production

DOI

2023

Impacts of QM region sizes and conformation numbers on modelling enzyme reactions: a case study of polyethylene terephthalate hydrolase

Mingna Zheng, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Physical Chemistry Chemical Physics

DOI

2022

Unveiling the Origins of Selective Oxidation in Single-Atom Catalysis via Co–N 4 –C Intensified Radical and Nonradical Pathways

Mengxue Yang, Zexi Hou, Xin Zhang, Baoyu Gao, Yanwei Li, Yanan Shang, Qinyan Yue, Xiaoguang Duan, Xing Xu

Environmental Science & Technology

DOI

2022

Depolymerase-Catalyzed Polyethylene Terephthalate Hydrolysis: A Unified Mechanism Revealed by Quantum Mechanics/Molecular Mechanics Analysis

Mingna Zheng, Yanwei Li, Weiliang Dong, Weixin Zhang, Shanshan Feng, Qingzhu Zhang, Wenxing Wang

ACS Sustainable Chemistry & Engineering

DOI

2022

Boosting fenton-like reaction by reconstructed single Fe atom catalyst for oxidizing organics: Synergistic effect of conjugated π-π sp2 structured carbon and isolated Fe-N4 sites

Yanan Shang, Xinning Liu, Yanwei Li, Yue Gao, Baoyu Gao, Xing Xu, Qinyan Yue

Chemical Engineering Journal

DOI

2022

The enhanced catalytic degradation of sulfamethoxazole over Fe@nitrogen-doped carbon-supported nanocomposite: Insight into the mechanism

Jinkai He, Jiaying Huang, Zhiwei Wang, Zhen Liu, Yi Chen, Ruidian Su, Xiaoyu Ni, Yanwei Li, Xing Xu, Weizhi Zhou, Baoyu Gao, Qian Li

Chemical Engineering Journal

DOI

2022

Versatile Pathways for Oxidating Organics Via Peroxymonosulfate Activation by Different Single Atom Catalysts Confining with Fe–N4 or Cu–N4 Sites

Mengxue Yang, Ruixian Wu, Shengshuai Cao, Yanwei Li, Sisi Huo, Wei Wang, Zhen Hu, Xing Xu

Chemical Engineering Journal

DOI

2022

Origin of Metabolites Diversity and Selectivity of P450 Catalyzed Benzo[A]Pyrene Metabolic Activation

Shanshan Feng, Yanwei Li, Ruiming Zhang, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2022

Hydrolases catalyzed nanosized polyethylene terephthalate depolymerization: New insights from QM/MM analysis

Mingna Zheng, Yanwei Li, Rui-Qing Xue, Weiliang Dong, Qingzhu Zhang, Wenxing Wang

Journal of Cleaner Production

DOI

2022

Endocrine-disrupting metabolic activation of 2-nitrofluorene catalyzed by human cytochrome P450 1A1: A QM/MM approach

Junhua Zhou, Xin Zhang, Yanwei Li, Shanshan Feng, Qingzhu Zhang, Wenxing Wang

Environment International

DOI

2022

Identification and Characterization of a Au(III) Reductase from Erwinia sp. IMH

Liying Wang, Yan Li, Li Ye, Jinfeng Chen, Yanwei Li, Qingzhu Zhang, Chuanyong Jing

JACS Au

DOI

2022

Interaction Structure and Affinity of Zwitterionic Amino Acids with Important Metal Cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) in Aqueous Solution: A Theoretical Study

Xinning Liu, Menghan Wu, Chenchen Li, Peng Yu, Shanshan Feng, Yanwei Li, Qingzhu Zhang

Molecules

DOI

2021

Computational biotransformation of polyethylene terephthalate by depolymerase: A QM/MM approach

Mingna Zheng, Yanwei Li, Weiliang Dong, Shanshan Feng, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2021

IsPETase- and IsMHETase-Catalyzed Cascade Degradation Mechanism toward Polyethylene Terephthalate

Shanshan Feng, Yue Yue, Mingna Zheng, Yanwei Li, Qingzhu Zhang, Wenxing Wang

ACS Sustainable Chemistry & Engineering

DOI

2021

Comprehensive Understanding of Fluoroacetate Dehalogenase-Catalyzed Degradation of Fluorocarboxylic Acids: A QM/MM Approach

Yue Yue, Jiaqian Fan, Guoqing Xin, Qun Ying Huang, Jian‐bo Wang, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Environmental Science & Technology

DOI

2021

Computational study on the detoxifying mechanism of DDT metabolized by cytochrome P450 enzymes

Ruiming Zhang, Pengfei Li, Ruiying Zhang, Xiangli Shi, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Journal of Hazardous Materials

DOI

2021

Effect of phosphate on peroxymonosulfate activation: Accelerating generation of sulfate radical and underlying mechanism

Pijun Duan, Xinning Liu, Binhua Liu, Muhammad Yasir Akram, Yanwei Li, Jingwen Pan, Qinyan Yue, Baoyu Gao, Xing Xu

Applied Catalysis B: Environmental

DOI

2021

The role of natural organic matter in the silver release from sludge generated from coagulation of wastewater spiked with silver nanoparticles

Binghong Qian, Yi Zhao, Meixia Fan, Wenlin Zhou, Shanshan Feng, Yan Wang, Yanwei Li, Baoyu Gao

NanoImpact

DOI

2021

Speciation, controlling steps and pathways of silver release from the sludge generated from coagulation of wastewater spiked with silver nanoparticles

Yi Zhao, Meixia Fan, Wenlin Zhou, Yanwei Li, Yan Wang, Zongming Xiu, Baoyu Gao

Chemosphere

DOI

2021

Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM/MM study

Ruiming Zhang, Pengfei Li, Xiangli Shi, Ruiying Zhang, Junjie Wang, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Chemosphere

DOI

2021

Improved production of germacrene A, a direct precursor of ß-elemene, in engineered Saccharomyces cerevisiae by expressing a cyanobacterial germacrene A synthase

Weixin Zhang, Junqi Guo, Zheng Wang, Yanwei Li, Xiangfeng Meng, Yu Shen, Weifeng Liu

Microbial Cell Factories

DOI

2020

Computational study on the metabolic activation mechanism of PeCDD by Cytochrome P450 1A1

Ledong Zhu, Jie Zhou, Qingzhu Zhang, Yanwei Li, Wenxing Wang

Journal of Hazardous Materials

DOI

2020

Semirational Design of Fluoroacetate Dehalogenase RPA1163 for Kinetic Resolution of α-Fluorocarboxylic Acids on a Gram Scale

Hongxia Zhang, Shaixiao Tian, Yue Yue, Min Li, Wei Tong, Guangyu Xu, Bo Chen, Ming Ma, Yanwei Li, Jian‐bo Wang

ACS Catalysis

DOI

2020

Competitive adsorption of heavy metals by anaerobic ammonium-oxidizing (anammox) consortia

Yuxia Liu, Jun Han, Sichen Dong, Yanwei Li, Sitong Liu, Qingxiang Zhou, Chunmao Chen, Daniel S. Alessi, Kurt O. Konhauser, Huazhang Zhao

Chemosphere

DOI

2020

Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach

Yue Yue, Jinfeng Chen, Lei Bao, Junjie Wang, Yanwei Li, Qingzhu Zhang

Chemosphere

DOI

2020

Cysteine dioxygenase catalyzed C F bond cleavage: An in silico approach

Song Zhi-sheng, Yue Yue, Shanshan Feng, Hui Kai Sun, Yanwei Li, Fei Xu, Qingzhu Zhang, Wenxing Wang

Chemical Physics Letters

DOI

2020

Enhanced degradation of clothianidin in peroxymonosulfate/catalyst system via core-shell FeMn @ N-C and phosphate surrounding

Pijun Duan, Yuanfeng Qi, Shanshan Feng, Xiaoming Peng, Wei Wang, Yue Yue, Yanan Shang, Yanwei Li, Baoyu Gao, Xing Xu

Applied Catalysis B: Environmental

DOI

2020

Degradation mechanism of biphenyl and 4-4′-dichlorobiphenyl cis-dihydroxylation by non-heme 2,3 dioxygenases BphA: A QM/MM approach

Ledong Zhu, Jie Zhou, Ruiming Zhang, Xiaowen Tang, Junjie Wang, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Chemosphere

DOI

2020

Nitrogen-doped carbon nanotubes encapsulating Fe/Zn nanoparticles as a persulfate activator for sulfamethoxazole degradation: role of encapsulated bimetallic nanoparticles and nonradical reaction

Shang Yanan, Xing Xu, Qinyan Yue, Baoyu Gao, Yanwei Li

Environmental Science Nano

DOI

2020

How to complete the tautomerization and substrate-assisted activation prior to C–C bond fission by meta -cleavage product hydrolase LigY?

Junjie Wang, Xiaowen Tang, Yixin Zhang, Yanwei Li, Ledong Zhu, Qingzhu Zhang, Wenxing Wang

Catalysis Science & Technology

DOI

2019

One-step synthesis of “nuclear-shell” structure iron-carbon nanocomposite as a persulfate activator for bisphenol A degradation

Lu Liu, Xing Xu, Yanwei Li, Ruidian Su, Qian Li, Weizhi Zhou, Baoyu Gao, Qinyan Yue

Chemical Engineering Journal

DOI

2019

Removal of sulfamethoxazole from water via activation of persulfate by Fe3C@NCNTs including mechanism of radical and nonradical process

Yanan Shang, Cheng Chen, Ping Zhang, Qinyan Yue, Yanwei Li, Baoyu Gao, Xing Xu

Chemical Engineering Journal

DOI

2019

Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study

Jie Zhou, Ledong Zhu, Jinfeng Chen, Wei Wang, Ruiming Zhang, Yanwei Li, Qingzhu Zhang, Wenxing Wang

The Science of The Total Environment

DOI

2019

Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach

Yanwei Li, Yue Yue, Hongxia Zhang, Zhongyue John Yang, Hui Wang, Shaixiao Tian, Jian‐bo Wang, Qingzhu Zhang, Wenxing Wang

Environment International

DOI

2019

Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach

Xiaodan Wang, Jinfeng Chen, Xiaowen Tang, Junjie Wang, Ledong Zhu, Weixin Zhang, Hui Wang, Yanwei Li, Qingzhu Zhang

Chemosphere

DOI

2019

In-situ pyrolysis of Enteromorpha as carbocatalyst for catalytic removal of organic contaminants: Considering the intrinsic N/Fe in Enteromorpha and non-radical reaction

Cheng Chen, Tengfei Ma, Yanan Shang, Baoyu Gao, Bo Jin, Hongbing Dan, Qian Li, Qinyan Yue, Yanwei Li, Yu Wang, Xing Xu

Applied Catalysis B: Environmental

DOI

2019

Carcinogenic Metabolic Activation Process of Naphthalene by the Cytochrome P450 Enzyme 1B1: A Computational Study

Lei Bao, Wen Liu, Yanwei Li, Xueyu Wang, Fei Xu, Zhongyue John Yang, Yue Yue, Chenpeng Zuo, Qingzhu Zhang, Wenxing Wang

Chemical Research in Toxicology

DOI

2019

Catalysis mechanism of oxidized polyvinyl alcohol by pseudomonas hydrolase: Insights from molecular dynamics and QM/MM analysis

Jinfeng Chen, Junjie Wang, Yanwei Li, Xiaodan Wang, Tao Zhuang, Qingzhu Zhang, Wenxing Wang

Chemical Physics Letters

DOI

2019

Catalytic Mechanism for 2,3-Dihydroxybiphenyl Ring Cleavage by Nonheme Extradiol Dioxygenases BphC: Insights from QM/MM Analysis

Jun‐Jie Wang, Jinfeng Chen, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Ledong Zhu, Yanhui Sun, Qingzhu Zhang, Wenxing Wang

The Journal of Physical Chemistry B

DOI

2019

Cell surface characterization and trace metal adsorptive properties of anaerobic ammonium-oxidizing (anammox) consortia

Yuxia Liu, Wei Xu, Lei Bao, Yanwei Li, Sitong Liu, Qingzhu Zhang, Daniel S. Alessi, Kurt O. Konhauser, Huazhang Zhao

Chemosphere

DOI

2019

Fe/Mn nanoparticles encapsulated in nitrogen-doped carbon nanotubes as a peroxymonosulfate activator for acetamiprid degradation

Pijun Duan, Tengfei Ma, Yue Yue, Yanwei Li, Xue Zhang, Yanan Shang, Baoyu Gao, Qingzhu Zhang, Qinyan Yue, Xing Xu

Environmental Science Nano

DOI

2018

QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme

Ledong Zhu, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Junjie Wang, Qingzhu Zhang, Wenxing Wang

Bioorganic Chemistry

DOI

2018

Computational Evidence for the Enzymatic Transformation of 2-Hydroxypropylphosphonate to Methylphosphonate

Yanwei Li, Xiaodan Wang, Ruiming Zhang, Junjie Wang, Zhongyue John Yang, Likai Du, Xiaowen Tang, Qingzhu Zhang, Wenxing Wang

ACS Earth and Space Chemistry

DOI

2018

Computational evidence for the degradation mechanism of haloalkane dehalogenase LinB and mutants of Leu248 to 1-chlorobutane

Junjie Wang, Xiaowen Tang, Yanwei Li, Ruiming Zhang, Ledong Zhu, Jinfeng Chen, Yanhui Sun, Qingzhu Zhang, Wenxing Wang

Physical Chemistry Chemical Physics

DOI

2017

Insights into the error bypass of 1-Nitropyrene DNA adduct by DNA polymerase ι: A QM/MM study

Yanwei Li, Lei Bao, Ruiming Zhang, Xiaowen Tang, Qingzhu Zhang, Wenxing Wang

Chemical Physics Letters

DOI

2017

Identification of Important Amino Acids in Gal2p for Improving the L-arabinose Transport and Metabolism in Saccharomyces cerevisiae

Chengqiang Wang, Yanwei Li, Chenxi Qiu, Shihao Wang, Jinjin Ma, Yu Shen, Qingzhu Zhang, Binghai Du, Yanqin Ding, Xiaoming Bao

Frontiers in Microbiology

DOI

2017

Capture of perchlorate by a surface-modified bio-sorbent and its bio-regeneration properties: Adsorption, computations and biofouling

Zhongfei Ren, Xing Xu, Baoyu Gao, Yanwei Li, Jian Kong, Yanan Shang, Wen Song, Qingzhu Zhang

Chemosphere

DOI

2017

Enantioselectivity of haloalkane dehalogenase LinB on the degradation of 1,2-dichloropropane: A QM/MM study

Xiaowen Tang, Ruiming Zhang, Yanwei Li, Qingzhu Zhang, Wenxing Wang

Bioorganic Chemistry

DOI

2017

Uptake of phosphate and Cr(VI) by amine-functionalized Chinese reed: Considering the computations and characteristics analysis

Zhongfei Ren, Xing Xu, Shutao Qi, Yanwei Li, Baoyu Gao, Wen Song, Peng Jiang

Journal of the Taiwan Institute of Chemical Engineers

DOI

2016

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang

International Journal of Molecular Sciences

DOI

2015

Catalytic mechanism of C–F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase

Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang

Catalysis Science & Technology

DOI

2015

Data set for cloning and characterization of heterologous transporters in Saccharomyces cerevisiae and identification of important amino acids for xylose utilization

Chengqiang Wang, Xiaoming Bao, Yanwei Li, Chunlei Jiao, Jin Hou, Qingzhu Zhang, Weixin Zhang, Weifeng Liu, Yu Shen

Data in Brief

DOI

2015

Cloning and characterization of heterologous transporters in Saccharomyces cerevisiae and identification of important amino acids for xylose utilization

Chengqiang Wang, Xiaoming Bao, Yanwei Li, Chunlei Jiao, Jin Hou, Qingzhu Zhang, Weixin Zhang, Weifeng Liu, Yu Shen

Metabolic Engineering

DOI

2015

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study

Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang

RSC Advances

DOI

2015

Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study

Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang

RSC Advances

DOI

2014

Computational Evidence for the Detoxifying Mechanism of Epsilon Class Glutathione Transferase Toward the Insecticide DDT

Yanwei Li, Xiangli Shi, Qingzhu Zhang, Jingtian Hu, Jianmin Chen, Wenxing Wang

Environmental Science & Technology

DOI

2013

MD and QM/MM study on catalytic mechanism of a FAD-dependent enzyme ORF36: For nitro sugar biosynthesis

Yanwei Li, Lei Ding, Qingzhu Zhang, Wenxing Wang

Journal of Molecular Graphics and Modelling

DOI

2012

Theoretical study on the aging and reactivation mechanism of tabun-inhibited acetylcholinesterase by using the quantum mechanical / molecular mechanical method

Yanwei Li, Likai Du, Yueming Hu, Sun Xiaomin, Jingtian Hu

Canadian Journal of Chemistry

DOI

2011

QM/MM study on the spontaneous reactivation mechanism of (±)methamidophos-inhibited-acetylcholinesterase

Yanwei Li, Xiaomin Sun, Likai Du, Qingzhu Zhang, Wenxing Wang

Computational and Theoretical Chemistry

DOI

精选作品

期刊论文

基于结构解析与催化机制的混杂酯酶工程改造及其聚氨酯降解性能强化（英文）

原子配位工程与污染物协同调控零氧化剂添加的自驱动单原子催化用于可持续水净化（英文）

Residue-Position-Dependent Modulation of Urethanase Activity for Polyurethane Depolymerization

Cytochrome P4501A1-Catalyzed Regioselective Activation Mechanism of PAHs and Their Nitrogen-Containing Derivatives

Nanosecond-scale single-molecule reaction dynamics for scalable synthesis on a chip

Internal Electric Field Boosts Enzyme-Catalyzed Polylactide Depolymerization

Synergy of nanoclusters/single atoms regulates sustainable oxidation pathways for self-motivated Fenton-like processes

Enhanced volatile methylsiloxanes degradation through designed enzyme local electric field

Dissecting Key Factors Influencing Electrochemical Conversion of Carbon Solutions over Nickel Single Atoms

Unusual depolymerization mechanism of Poly(ethylene terephthalate) by hydrolase 202

Enzymatic Degradation toward Herbicides: The Case of the Sulfonylureas

Pore modulation of single atomic Fe sites for ultrafast Fenton-like chemistry with amplified electron migration oxidation

BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach

Hydrolase-Catalyzed Depolymerization Mechanism toward Crystalline and Amorphous Polyethylene Terephthalate

Regioselective enzymatic depolymerization of aromatic-aliphatic polyester revealed by computational modelling

Synchronously enhanced dual oxidation pathways via engineered Co-Nx/Co3O4 for high-efficiency degradation of versatile antibiotics

Novel polyurethane-degrading cutinase BaCut1 from Blastobotrys sp. G-9 with potential role in plastic bio-recycling

Fenton-like activity and pathway modulation via single-atom sites and pollutants comediates the electron transfer process

Prochiral Selectivity in Enzymatic Polyethylene Terephthalate Depolymerization Revealed by Computational Modeling

Solution-processable polymers of intrinsic microporosity for selective silver removal from aqueous solution and subsequent disinfection by silver-laden coatings

Computational study on the endocrine-disrupting metabolic activation of Benzophenone-3 catalyzed by cytochrome P450 1A1: A QM/MM approach

The application strategies and progresses of silicon-based minerals in advanced oxidation processes for water decontamination

Metal-free diatomaceous carbon-based catalyst for ultrafast and anti-interference Fenton-like oxidation

Selective and ultrafast oxidation of multiple pollutants by biomorphic diatomite-based catalyst and stable catalytic Fenton-like membrane: Degradation behavior and mechanism analysis

Enantioselectivity and origin of enhanced efficiency in polyethylene terephthalate hydrolases catalyzed depolymerization

Repeated fluctuation of Cu2+ concentration during photocatalytic purification of SMZ-Cu2+ combined pollution: Behavior, mechanism and application

Selective cascade activation of polycyclic aromatic hydrocarbons in human cells: Role of enzyme's intrinsic electric field

Ultrafast oxidation of refractory organics via PMS activation by Si-O doped biomimetic montmorillonite: Simultaneous enhanced radical/electron transfer pathways and efficient catalytic membrane system

Hepatotoxicity assessment investigations on PFASs targeting L-FABP using binding affinity data and machine learning-based QSAR model

Regioselective oxidation of heterocyclic aromatic hydrocarbons catalyzed by cytochrome P450: A case study of carbazole

P450-catalyzed polyethylene oligomer degradation: A quantum mechanics/molecular mechanics study

Oxygen vacancies-mediated CuO@N-doped carbon nanocomposites for non-radical-dominated photothermal catalytic degradation of contaminants

Impacts of QM region sizes and conformation numbers on modelling enzyme reactions: a case study of polyethylene terephthalate hydrolase

Unveiling the Origins of Selective Oxidation in Single-Atom Catalysis via Co–N 4 –C Intensified Radical and Nonradical Pathways

Depolymerase-Catalyzed Polyethylene Terephthalate Hydrolysis: A Unified Mechanism Revealed by Quantum Mechanics/Molecular Mechanics Analysis

Boosting fenton-like reaction by reconstructed single Fe atom catalyst for oxidizing organics: Synergistic effect of conjugated π-π sp2 structured carbon and isolated Fe-N4 sites

The enhanced catalytic degradation of sulfamethoxazole over Fe@nitrogen-doped carbon-supported nanocomposite: Insight into the mechanism

Versatile Pathways for Oxidating Organics Via Peroxymonosulfate Activation by Different Single Atom Catalysts Confining with Fe–N4 or Cu–N4 Sites

Origin of Metabolites Diversity and Selectivity of P450 Catalyzed Benzo[A]Pyrene Metabolic Activation

Hydrolases catalyzed nanosized polyethylene terephthalate depolymerization: New insights from QM/MM analysis

Endocrine-disrupting metabolic activation of 2-nitrofluorene catalyzed by human cytochrome P450 1A1: A QM/MM approach

Identification and Characterization of a Au(III) Reductase from Erwinia sp. IMH

Interaction Structure and Affinity of Zwitterionic Amino Acids with Important Metal Cations (Cd2+, Cu2+, Fe3+, Hg2+, Mn2+, Ni2+ and Zn2+) in Aqueous Solution: A Theoretical Study

Computational biotransformation of polyethylene terephthalate by depolymerase: A QM/MM approach

IsPETase- and IsMHETase-Catalyzed Cascade Degradation Mechanism toward Polyethylene Terephthalate

Comprehensive Understanding of Fluoroacetate Dehalogenase-Catalyzed Degradation of Fluorocarboxylic Acids: A QM/MM Approach

Computational study on the detoxifying mechanism of DDT metabolized by cytochrome P450 enzymes

Effect of phosphate on peroxymonosulfate activation: Accelerating generation of sulfate radical and underlying mechanism

The role of natural organic matter in the silver release from sludge generated from coagulation of wastewater spiked with silver nanoparticles

Speciation, controlling steps and pathways of silver release from the sludge generated from coagulation of wastewater spiked with silver nanoparticles

Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM/MM study

Improved production of germacrene A, a direct precursor of ß-elemene, in engineered Saccharomyces cerevisiae by expressing a cyanobacterial germacrene A synthase

Computational study on the metabolic activation mechanism of PeCDD by Cytochrome P450 1A1

Semirational Design of Fluoroacetate Dehalogenase RPA1163 for Kinetic Resolution of α-Fluorocarboxylic Acids on a Gram Scale

Competitive adsorption of heavy metals by anaerobic ammonium-oxidizing (anammox) consortia

Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach

Cysteine dioxygenase catalyzed C F bond cleavage: An in silico approach

Enhanced degradation of clothianidin in peroxymonosulfate/catalyst system via core-shell FeMn @ N-C and phosphate surrounding

Degradation mechanism of biphenyl and 4-4′-dichlorobiphenyl cis-dihydroxylation by non-heme 2,3 dioxygenases BphA: A QM/MM approach

Nitrogen-doped carbon nanotubes encapsulating Fe/Zn nanoparticles as a persulfate activator for sulfamethoxazole degradation: role of encapsulated bimetallic nanoparticles and nonradical reaction

How to complete the tautomerization and substrate-assisted activation prior to C–C bond fission by meta -cleavage product hydrolase LigY?

One-step synthesis of “nuclear-shell” structure iron-carbon nanocomposite as a persulfate activator for bisphenol A degradation

Removal of sulfamethoxazole from water via activation of persulfate by Fe3C@NCNTs including mechanism of radical and nonradical process

Degradation mechanism for Zearalenone ring-cleavage by Zearalenone hydrolase RmZHD: A QM/MM study

Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach

Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach

In-situ pyrolysis of Enteromorpha as carbocatalyst for catalytic removal of organic contaminants: Considering the intrinsic N/Fe in Enteromorpha and non-radical reaction

Carcinogenic Metabolic Activation Process of Naphthalene by the Cytochrome P450 Enzyme 1B1: A Computational Study

Catalysis mechanism of oxidized polyvinyl alcohol by pseudomonas hydrolase: Insights from molecular dynamics and QM/MM analysis

Catalytic Mechanism for 2,3-Dihydroxybiphenyl Ring Cleavage by Nonheme Extradiol Dioxygenases BphC: Insights from QM/MM Analysis

Cell surface characterization and trace metal adsorptive properties of anaerobic ammonium-oxidizing (anammox) consortia

Fe/Mn nanoparticles encapsulated in nitrogen-doped carbon nanotubes as a peroxymonosulfate activator for acetamiprid degradation

QM/MM study of the reaction mechanism of Cl-cis,cis-muconate with muconate lactonizing enzyme

Computational Evidence for the Enzymatic Transformation of 2-Hydroxypropylphosphonate to Methylphosphonate

Computational evidence for the degradation mechanism of haloalkane dehalogenase LinB and mutants of Leu248 to 1-chlorobutane

Insights into the error bypass of 1-Nitropyrene DNA adduct by DNA polymerase ι: A QM/MM study

Identification of Important Amino Acids in Gal2p for Improving the L-arabinose Transport and Metabolism in Saccharomyces cerevisiae

Capture of perchlorate by a surface-modified bio-sorbent and its bio-regeneration properties: Adsorption, computations and biofouling