王斌举｜厦门大学｜学者主页

2026

Fe(Ⅱ)/α-KG依赖型双加氧酶NvfI催化内过氧化物形成:底物介导远端C–H键活化与双氧分子插入机制研究（英文）

余俊，付玉状，王斌举，曹泽星

Chinese Journal of Catalysis

2026

AI赋能酶工程：开启生物制造的绿色新纪元

王斌举

《科学画报》

2026

Enhancing biocatalytic retrosynthesis with a graph-to-graph model

Lina Dong, Lin Yao, Yucheng Yang, Yuxiang Gao, Zhihui Jiang, Binju Wang

Chemical Science

DOI

2026

Synergistic Tuning of Conformational Dynamics, Electron Tunneling, and Substrate Positioning Enhances Electron Transfer in a P450 Chimera for Calcifediol Biosynthesis

Ziqi Liang, Xitong Song, Shuming Cheng, Yiwen Shen, Jing Zhang, Yaru Wang, Huiying Luo, Bin Yao, Binju Wang, Tao Tu

Advanced Science

DOI

2026

A Radical Addition–Diradical Coupling Switch Unifies Cytochrome P450-Catalyzed Diketopiperazine Dimerization

Yeqing Du, Tai‐Ping Zhou, Wenya Tian, Zixin Deng, Guangzheng Wei, Binju Wang, Xudong Qu

Journal of the American Chemical Society

DOI

2026

Discovery of Stereoselective UrCYP71AU Oxidases Catalyzing the Final Biosynthetic Step of Rhynchophylline and Mechanistic Insights into 7R and 7S Spiroindole Skeleton Formation

Xinyue Dai, Zhicong He, Lu Ma, Chengxin Lei, Chao Dong, Mingzhao Zhu, Jingjing Wang, Hongfei Ni, Jia Bao, Shengnan Yang, Han-Guang Wang, Qianming Huang, Juan Guo, Wei Li, Binju Wang, Wei Peng, Xiang Pu

ACS Catalysis

DOI

2026

Janus Reactivity of a Mononuclear Non‐Heme Iron(III)‐Peroxo Complex Toward Indole Oxidation

Wenjuan Zhu, Peng Wu, Binju Wang, Kallol Ray, Wonwoo Nam

Angewandte Chemie

DOI

2026

A Cytochrome P450 Enzyme‐Catalyzed Acetyl Migration in Cyanogramide Biosynthesis

Yiguang Zhu, Yongchao Wang, Liping Zhang, Chunyan Fang, Youhua Yong, Ruijie Chen, Jiahai Zhou, Qingbo Zhang, Binju Wang, Changsheng Zhang

Angewandte Chemie

DOI

2026

Metal Coordination Dynamics Governs Selective Halogenation in α‐KG/Fe‐Dependent Halogenase SyrB2

Weishan Yuan, Jiayong Huang, Jia Liu, Jianqiang Feng, Shengheng Yan, Lina Dong, Yangyang Song, Zikuan Wang, Xiaoyun Xiao, Lanteng Wang, Jiahai Zhou, Sason S. Shaik, Binju Wang

Angewandte Chemie

DOI

2026

Enantioselective Biocatalytic Mannich Reaction for the Synthesis of Cyclic Sulfonamides by an Artificial Enzyme

Zhixi Zhu, Qinru Hu, Yao Wu, Binju Wang, Zhi Zhou

ACS Catalysis

DOI

2026

Enzyme Kinetic Parameter Prediction via Catalytic Pocket-Augmented Machine Learning

Ding Luo, Huining Ji, Shuming Cheng, Kaiqi Wen, Xiaoyang Qu, Mingfeng Cao, Liang Hong, Binju Wang

ACS Catalysis

DOI

2026

Exploring Reaction Pathway Promiscuity of Diiron Oxygenase AetD

Xuexian Cui, J Liu, Cuiping Pang, Tong Zhu, Jinyuan Sun, 崔颖鹿, Huan Zhang, Shiming Tang, Wenzhao Wang, Wen-Chao Geng, Jiahai Zhou, Binju Wang, Bian Wu

ACS Catalysis

DOI

2026

Enantioselective C(sp3)–C(sp3) bond formation by synergistic thiamine-dependent radical biocatalysis and photoredox catalysis

Jianlin Chun, Yuyan Bao, Qiaoyu Zhang, Xueli Hou, Zhouping Wu, Hailong Sun, Zhongqiu Xing, Bin Chen, Zihan Zhang, Yue Zhao, Jiahai Zhou, Binju Wang, Xiaoqiang Huang

Nature Catalysis

DOI

2026

Enantioselective [2π+2σ] Cycloaddition to Bicyclo[2.1.1]hexanes Enabled by an Artificial Photoenzyme

Jinsi Li, Ping Du, Tai-Ping Zhou, Wenhao Hu, Hui Li, Binju Wang, Hui‐Jie Pan

Journal of the American Chemical Society

DOI

2026

Enantioselective Alkene Azidooxygenation by Direct Visible-Light Excitation of an Engineered Ene-Reductase

Jinhai Yu, Qiaoyu Zhang, Shiheng Zhang, Yingdi Hao, Bin Chen, Yue Zhao, Yan Zhang, Binju Wang, Xiaoqiang Huang

Journal of the American Chemical Society

DOI

2026

Double Active Species in Flavoenzymes-Catalyzed C–S Bond Cleavage: Synergistic Base-Catalysis by Flavin-N5OOH and Electrophilic Oxidation by Flavin-N5O

Qiaoyu Zhang, Xiaoyu Wang, Huining Ji, Binju Wang

ACS Catalysis

DOI

2026

Mechanistic Insights into Nitrogenase-Catalyzed Nitrogen Fixation: A QM/MM Study

Jiabin Yin, Jianqiang Feng, Zhenjia Gan, Bowen Li, Binju Wang, Tong Zhu, John Z. H. Zhang

ACS Catalysis

DOI

2026

Substrate-Engaged Formation of Reactive Oxygen Intermediates in Metalloenzymes: Mechanisms and Implications for Biocatalysis

Wei Peng, Yuanyuan Jiang, Yulu Liu, Xing Zhang, Zhicong He, Mingzhao Zhu, Binju Wang, Shengying Li

JACS Au

DOI

2026

Corrigendum to “Improved catalytic efficiency of P450 OleP for converting lithocholic acid into murideoxycholic and ursodeoxycholic acids through semi-rational and rational design” [Synth Syst Biotechnol 15 (2027) 94-104]

Baodong Hu, Cuiping Pang, Ding Luo, Yongchao Wang, Chixiang Sun, Jingwen Zhou, Jian Chen, Guocheng Du, Fang Zhong, Jiahai Zhou, Binju Wang, Xinrui Zhao

Synthetic and Systems Biotechnology

DOI

2026

Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model

Yiqiu Wang, Ding Luo, Shuming Cheng, Binju Wang

Journal of Chemical Theory and Computation

DOI

2026

Anchoring mechanism-inspired discovery of a bacterial P450 gene conferring resistance to auxin herbicides

Yuanyuan Jiang, Junjie Zhang, Z K Li, L Wang, Yi Guo, Yuxuan Li, X H Feng, Wen Gao, Yong Li, Zijia Li, Jieke Du, Guoqiang Zhang, Piqian Gong, Wenhan Fang, Xiang Gao, Ming‐Yi Bai, Frank Hollmann, M Zhang, He Huang, Binju Wang, Sudong Mo, Huarong Li, Wei Peng, Shengying Li

Nature Communications

DOI

2026

Intracellular assembly of artificial enzymes for cytoplasmic enantioselective Mannich reactions

Zhixi Zhu, Qinru Hu, Yao Wu, Binju Wang, Zhi Zhou

Nature Communications

DOI

2026

Enzymatic formation of endoperoxide by Fe(II)/α-KG-dependent dioxygenase NvfI: Insight into substrate-assisted activation of the distant C–H bond and incorporation of two oxygen molecules

Jun Yu, Yuzhuang Fu, Binju Wang, ZeXing CAO

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION)

DOI

2025

解析P450催化芳环羟基化反应的机理:氧化芳烃途径以及区域选择性的探究（英文）

黄群，张璇，孙光武，邱瑞英，罗兰，王翠珍，高龙威，高兵，陈波，王斌举，王健博

Chinese Journal of Catalysis

2025

Establishing an Efficient Electron Transfer System for P450 Enzyme OleP To Improve the Biosynthesis of Murideoxycholic Acid by Redox Partner Engineering.

Chi-Xiang Sun, Yongchao Wang, Bao-Dong Hu, Jianan Wang, Jing-Wen Zhou, Jiang-Hua Li, Jian Chen, Guo-Cheng Du, Binju Wang, Xin-Rui Zhao

Angewandte Chemie

DOI

2025

Decoding the mechanism of P450-catalyzed aromatic hydroxylation: Uncovering the arene oxide pathway and insights into the regioselectivity

Qun Huang, Xuan Zhang, Guangwu Sun, Rui-ying Qiu, Lan Luo, Cui-Zhen Wang, Longwei Gao, Bingzhong Gao, Bo Chen, Binju Wang, Jian-Bo Wang

Chinese Journal of Catalysis

DOI

2025

Iron Porphyrin Catalyzed Bromination of Unactivated C-H Bonds: Inhibition of Oxygen Rebound by Redox-Inactive Metal Ions

Yi-Ran Xu, Peng Wu, Duanfeng Xie, Yue Cui, Yuheng Zhang, Binju Wang, Mian Guo

Inorganic Chemistry Frontiers

DOI

2025

Theoretical study of the in situ formation of H2O2 by lytic polysaccharide monooxygenases: the reaction mechanism depends on the type of reductant

Zhanfeng Wang, Xiaodi Fu, Wenwen Diao, Yao Wu, Carme Rovira, Binju Wang

Chemical Science

DOI

2025

Structure-Guided Engineering of CYP109B4: From Monooxygenase to Peroxygenase for Selective Steroid Hydroxylation

Xiaodong Zhang, Yongchao Wang, Xiaoqing Jiang, Di Deng, Qian Li, Binju Wang, Aitao Li

Journal of Agricultural and Food Chemistry

DOI

2025

A two-metalloenzyme cascade constructs the azetidine-containing pharmacophore

Rong Gong, Yao Qu, Jia Liu, Xuan Zhang, Liwei Zhou, Zhu Tian, Xinyue Zeng, Boyu Jin, Zhen Li, Le Yu, Ruyi Chen, Yang Zhou, Langxing Liao, Liulin Yang, Xuemin Song, You‐Sheng Cai, Kun Shen, Zixin Deng, Zhengyu Zhang, Binju Wang, Wenqing Chen

Nature Chemistry

DOI

2025

A Molecular Mechanism for the Reduction of the Cu Site in Lytic Polysaccharide Monooxygenases by Phenol Reductants

Langxing Liao, Jian Kuang, Peng Wu, Xianhang Sang, Heng Yin, Changlin Tian, Xingwang Zhang, Wei Peng, Lu Yu, Binju Wang

JACS Au

DOI

2025

Matching the Probability Distribution On-the-Fly: OPES-Based Dual-Level Free Energy Calculation

Shuming Cheng, Shengheng Yan, Binju Wang

Journal of Chemical Theory and Computation

DOI

2025

Photobiocatalytic benzylic C–H acylation enabled by the synergy of a thiamine-dependent enzyme, an organophotocatalyst and hydrogen-atom transfer

Xichao Peng, Jianqiang Feng, Fulu Liu, Wen-Zheng Xie, Hailong Sun, Yuanyuan Xu, Ming Yang, Zhongqiu Xing, Yu Zheng, Binju Wang, Yi‐Tao Long, Xiaoqiang Huang

Nature Synthesis

DOI

2025

Mechanism of Oxidative C─H Bond Activation by De Novo Designed Artificial Cu Metalloenzymes Using H 2 O 2 and O 2

Divyansh Prakash, Yao Wu, Sandeep Kumar Misra, Nishanthini Sampath, Binju Wang, Saumen Chakraborty

Chemistry - A European Journal

DOI

2025

Photoenzymatic enantioselective synthesis of fluorinated amides with remote stereocenter

Chaoqun Huang, Xuerui Jin, Zhenyu Liu, Can Cui, Yang Zhang, Binju Wang, Chun Zhang, Jianqiang Feng, Dawen Niu, Yunzi Luo

Nature Communications

DOI

2025

Regioselective Control of SAM Halogenation through Structure-Guided Directed Evolution of a Hydroxide Adenosyltransferase

Yixun Jiang, Jianqiang Feng, Haoran Niu, Bin Qiao, Bing‐Zhi Li, Binju Wang, Mingdong Yao, Wenhai Xiao, Min Dong, Ying‐Jin Yuan

Journal of Agricultural and Food Chemistry

DOI

2025

On the entanglement of chromophore and solvent orbitals

Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao

The Journal of Chemical Physics

DOI

2025

Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking

Ding Luo, Xiaoyang Qu, Dexin Lu, Yiqiu Wang, Lina Dong, Binju Wang

Journal of Chemical Theory and Computation

DOI

2025

Enhancing MM /P(G) BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations

Lina Dong, Pengfei Li, Binju Wang

Journal of Computational Chemistry

DOI

2025

Substrate Conformational Switch Governs Selective C–S Bond Formation by P450 CxnD

Yakun Fan, Shengheng Yan, Binju Wang

The Journal of Physical Chemistry B

DOI

2025

A Multimodal Ensemble Framework for Optimal Mutant Prediction and Computational Enzyme Engineering

Ding Luo, Huining Ji, Baodong Hu, Jinxing Cai, Kaiqi Wen, Xiaoyang Qu, Mingfeng Cao, Xinrui Zhao, Binju Wang

Angewandte Chemie

DOI

2025

Structural and Mechanistic Basis for Orthoester Formation by αKG-Free Endoperoxide Isomerase in Novofumigatonin Biosynthesis

Yi Yang, Xuan Kai Zhang, Takahiro Mori, Zhiyang Quan, Takayoshi Awakawa, Yiling Ding, Binju Wang, Ikuro Abe

Journal of the American Chemical Society

DOI

2025

P450-Mediated Dual Cyclization Mechanisms for Pyrroloindoline Unit Formation in Bispyrrolidinoindoline Diketopiperazine Alkaloid Biosynthesis

Ye‐Qing Du, Guangzheng Wei, Tai‐Ping Zhou, Yuhan Dai, Wenya Tian, Man‐Cheng Tang, Zixin Deng, Binju Wang, Xudong Qu

Journal of the American Chemical Society

DOI

2025

Photoenzymatic C(sp 3 )–H Functionalization of 1,3-Dicarbonyls Enables Enantioselective Hydroalkylation of Styrenes

Ermeng Wang, Qiaoyu Zhang, Qinglong Shi, Xiaoyu Wang, Ting Ma, Yixue Wu, Binju Wang, Juntao Ye

Journal of the American Chemical Society

DOI

2025

Structural and Mechanistic Insights into Bacterial Hydrazine Biosynthesis

Guiyun Zhao, Huisi Huang, Yifan Li, Jianli Yang, Yuan‐Yang Guo, Liqiao Xu, Lu Wang, Jingkun Shi, Miaolian Wu, Feng Yu, Binju Wang, Zhimin Zhang, Yi‐Ling Du

Journal of the American Chemical Society

DOI

2025

Structure and Mechanism of the Pyridoxal 5′-Phosphate-Dependent Amino Acid γ-Substitution Enzyme in 6-Alkyl-Pipecolate Biosynthesis

Yuxiang Gao, Binju Wang, Jiahai Zhou, Yang Gu

ACS Catalysis

DOI

2025

QM/MM study of cytochrome P450 TxtE catalysis: Substrate reorganization enables selective aromatic nitration

Jiabin Yin, Jianqiang Feng, Zhenjia Gan, Bowen Li, Binju Wang, Lujia Zhang, Tong Zhu, John Z. H. Zhang

The Journal of Chemical Physics

DOI

2025

Deciphering the Coordination Environment’s Impact on O–O Activation in Dicopper Enzymes: Computational Insights from AhyBURP Peptide Cyclase

Yao Wu, Rulin Feng, Tai‐Ping Zhou, Igor Ying Zhang, Binju Wang

ACS Catalysis

DOI

2025

Oxidative cleavage of hexopyranose by a TIM-barrel isomerase

Pengwei Li, Dacheng Wang, Lu Guo, Yanru Chen, Yanru Chen, Huijin Mao, Zelian Zhao, Min Wang, Meng Chen, Zhengren Xu, Binju Wang, De‐Feng Li, Yihua Chen, Yihua Chen

Nature Catalysis

DOI

2025

Late-Stage Aromatic C–H Bond Functionalization for Cysteine/Selenocysteine Bioconjugation

Zhenguang Zhao, Jian Qiang Huang, Yao Cai, Tai‐Ping Zhou, Fatina Khatib, Daphna Shimon, Binju Wang, Norman Metanis

Journal of the American Chemical Society

DOI

2025

An NAD⁺ analogue enables assembly of structurally diverse artificial photoenzymes for enantiodivergent [2 + 2] cycloadditions

Ping Du, Jinsi Li, Tai‐Ping Zhou, Jun Wang, Wenhao Hu, Haoyu Li, Binju Wang, Hui‐Jie Pan

Nature Catalysis

DOI

2025

Kinetic Hydrolysis of Sulfinamides toward S(IV) Chirality Enabled by Visible-Light-Excited Ene-Reductases

Zihan Zhang, Qiaoyu Zhang, Tianhang Wang, Beibei Zhao, Bin Chen, Xiaoyu Wang, Jianlin Chun, Tianying Zhang, Binju Wang, Xiaoqiang Huang

ACS Catalysis

DOI

2025

Steering oxygen-centred radicals with ground-state ene-reductases for enantioselective intermolecular hydroalkoxylations

Bin Chen, Qiaoyu Zhang, Jinhai Yu, Beibei Zhao, Ran Ge, Zihan Zhang, Ding Luo, Binju Wang, Xiaoqiang Huang

Nature Catalysis

DOI

2025

Deciphering the Thiolactonization Mechanism in Thiolactomycin Biosynthesis

Jiawei Guo, Qiaoyu Zhang, Yang Shen, Fangyuan Cheng, Moli Sang, Xuan Wang, Yunjun Pan, Mingyu Liu, Hao‐Bing Yu, Bo Hu, Sheng Wang, Liangzhen Zheng, Ce Geng, Chaofan Yang, Lianzhong Luo, Gang Zhang, Lei Du, Yuanning Li, Wei Zhang, Yandong Zhang, Binju Wang, Shengying Li, Xingwang Zhang

Journal of the American Chemical Society

DOI

2025

Heme-Peroxo Intermediate: A Powerful Oxidant in Cytochrome P450 that is Controlled by the Proton Channel of the Protein

Yongchao Wang, Sason S. Shaik, Binju Wang

ACS Catalysis

DOI

2025

An Alternative Mechanism for C–C Desaturation Underscores a Dual-Controlled Mechanism for the Fate of Radical Intermediate in Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenase DfmD

Xuan Zhang, Lanteng Wang, Jia Liu, Tzu‐Yu Chen, Shengheng Yan, Wei‐chen Chang, Sason S. Shaik, Jiahai Zhou, Binju Wang

Journal of the American Chemical Society

DOI

2025

Fe(III)–H2O2 as an Alternative Oxidant for Catalytic Sulfoxidation in Cytochrome P450 Enzymes: Combined Theoretical and Experimental Evidence

Musen Li, Langxing Liao, Zhihui Jiang, Zongyu Bao, Shengbiao Ji, Binju Wang

ACS Catalysis

DOI

2025

QM/MM Unlocks The Catalytic Mechanism of YtfE: The Structural Reorganization of The Active Site Enables Nitrite‐to‐NO Conversion

Xitong Song, Binju Wang

Chemistry - A European Journal

DOI

2025

Unexpected Activities of CYP152 Peroxygenases Toward Non‐carboxylic Substrates Reveal Novel Substrate Recognition Mechanism and Catalytic Versatility

Yuanyuan Jiang, Piqian Gong, Zijia Li, Zhong Li, Yuxuan Li, Binju Wang, He Huang, Wei Peng, Xiang Gao, Shengying Li

Angewandte Chemie

DOI

2025

Rational Engineering of Self-Sufficient P450s to Boost Catalytic Efficiency of Carbene-Mediated C–S Bond Formation

Binhao Wang, Binhao Wang, Tai‐Ping Zhou, Yu Chen Shen, Walter W. Hu, Jieyu Zhou, Jin Tang, Ruizhi Han, Guochao Xu, Ulrich Schwaneberg, Binju Wang, Binju Wang, Ye Ni

ACS Catalysis

DOI

2025

An efficient catalytic route in haem peroxygenases mediated by O2/small-molecule reductant pairs for sustainable applications

Di Deng, Zhihui Jiang, Lixin Kang, Langxing Liao, Xiaodong Zhang, Yuben Qiao, Yang Zhou, Liulin Yang, Binju Wang, Aitao Li

Nature Catalysis

DOI

2024

非血红素铁酶中动态配位变化对C-H键选择性胺化反应的调控机制（英文）

张璇，刘佳，廖浪星，王子宽，王斌举

Chinese Journal of Catalysis

2024

Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.

Qiaoyu Zhang, Qianqian Chen, S. Shaik, Binju Wang

Angewandte Chemie

DOI

2024

Coordination dynamics of iron enables the selective C–N coupling but bypasses unwanted C–H hydroxylation in Fe(II)/α-ketoglutarate- dependent non-heme enzymes

Xuan Zhang, Jia Liu, Lang-Xing Liao, Zi-Kuan Wang, Binju Wang

Chinese Journal of Catalysis

DOI

2024

Mechanistic Perspective on Oxygen Activation Chemistry by Flavoenzymes

Qiaoyu Zhang, Binju Wang

ChemBioChem

DOI

2024

Mechanistic Perspective on C–N and C–S Bond Construction Catalyzed by Cytochrome P450 Enzymes

Tai‐Ping Zhou, Yakun Fan, Jinyan Zhang, Binju Wang

ACS Bio & Med Chem Au

DOI

2024

A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds

Guangzheng Wei, Boxun Duan, Tai‐Ping Zhou, Wenya Tian, Chenghai Sun, Zhi Xiu Lin, Zixin Deng, Binju Wang, Zhengyu Zhang, Xudong Qu

Proceedings of the National Academy of Sciences

DOI

2024

Enhancing the specific activity of 3α-hydroxysteroid dehydrogenase through cross-regional combinatorial mutagenesis

Siqi Ma, Musen Li, Shengheng Yan, Yi Wang, Binju Wang, Wei Luo

International Journal of Biological Macromolecules

DOI

2024

A Robust Induced Fit Docking Approach with the Combination of the Hybrid All-Atom/United-Atom/Coarse-Grained Model and Simulated Annealing

Dexin Lu, Ding Luo, Yuwei Zhang, Binju Wang

Journal of Chemical Theory and Computation

DOI

2024

Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII

Xueli Hou, Jianqiang Feng, Joseph Livy Franklin, Ryan Russo, Zhiyong Guo, Jiahai Zhou, Jin‐Ming Gao, Hung‐wen Liu, Binju Wang

Advanced Science

DOI

2024

Molecular Insights into Converting Hydroxide Adenosyltransferase into Halogenase

Yixun Jiang, Mingdong Yao, Jianqiang Feng, Haoran Niu, Bin Qiao, Bing‐Zhi Li, Binju Wang, Wenhai Xiao, Min Dong, Ying‐Jin Yuan

Journal of Agricultural and Food Chemistry

DOI

2024

Conformational Isomerization of the Fe(III)–OH Species Enables Selective Halogenation in Carrier-Protein-Independent Halogenase BesD and Hydroxylase-Evolved Halogenase

Jinyan Zhang, Yifan Li, Weishan Yuan, Xuan Zhang, Yubing Si, Binju Wang

ACS Catalysis

DOI

2024

Substrate Conformational Switch Enables the Stereoselective Dimerization in P450 NascB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations

Tai‐Ping Zhou, Jianqiang Feng, Yongchao Wang, Shengying Li, Binju Wang

JACS Au

DOI

2024

Enhancing Generalizability in Protein–Ligand Binding Affinity Prediction with Multimodal Contrastive Learning

Ding Luo, Dandan Liu, Xiaoyang Qu, Lina Dong, Binju Wang

Journal of Chemical Information and Modeling

DOI

2024

Biosynthesis of Diverse Ephedra-Type Alkaloids via a Newly Identified Enzymatic Cascade

Peiling Wu, Ding Luo, Yuezhou Wang, Xiaoxu Shang, Binju Wang, Xianming Deng, Jifeng Yuan

BioDesign Research

DOI

2024

Synergistic photobiocatalysis for enantioselective triple-radical sorting

Zhongqiu Xing, Fulu Liu, Jianqiang Feng, Lu Yu, Zhouping Wu, Beibei Zhao, Bin Chen, Heng Ping, Yuanyuan Xu, Aokun Liu, Yue Chun Zhao, Chuanyong Wang, Binju Wang, Xiaoqiang Huang

Nature

DOI

2024

cis-Dihydroxylation by Synthetic Iron(III)–Peroxo Intermediates and Rieske Dioxygenases: Experimental and Theoretical Approaches Reveal the Key O–O Bond Activation Step

Peng Wu, Wenjuan Zhu, Yanru Chen, Zikuan Wang, Akhilesh Kumar, Binju Wang, Wonwoo Nam

Journal of the American Chemical Society

DOI

2024

Diverse Mechanisms for the Aromatic Hydroxylation: Insights into the Mechanisms of the Coumarin Hydroxylation by CYP2A6

Zhenjia Gan, Jianqiang Feng, Jiabin Yin, Juping Huang, Binju Wang, John Z. H. Zhang

ACS Catalysis

DOI

2024

Molecular Basis for the P450-Catalyzed sp 3 C–N Glycosidic Bond Formation in Staurosporine Biosynthesis

Fei Xiao, Tai‐Ping Zhou, Sheng Dong, Tong Li, Cai‐Hong Yun, Yingang Feng, Qiu Cui, Kui Hong, Binju Wang, Wenli Li

ACS Catalysis

DOI

2024

Mechanistic Insights into the Selective C–S Bond Formation by P450 TleB

Hongxun Gao, Yakun Fan, Xuwei He, Xiaogang Peng, Zhen Li, Yanxin Zheng, Shengbiao Ji, Long‐Wu Ye, Aitao Li, Binju Wang, Jing Bo Zhao

ACS Catalysis

DOI

2024

Discovery and Biosynthesis of Cihanmycins Reveal Cytochrome P450-Catalyzed Intramolecular C–O Phenol Coupling Reactions

Chunyan Fang, Liping Zhang, Yongchao Wang, Weiliang Xiong, Zier Yan, Wenjun Zhang, Qingbo Zhang, Binju Wang, Yiguang Zhu, Changsheng Zhang

Journal of the American Chemical Society

DOI

2024

Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations

Yuzhuang Fu, Jun Yu, Fangfang Fan, Binju Wang, Zexing Cao

The Journal of Physical Chemistry B

DOI

2024

Modular Access to Chiral Amines via Imine Reductase-Based Photoenzymatic Catalysis

Bin Chen, Renjie Li, Jianqiang Feng, Beibei Zhao, Jiawei Zhang, Jinhai Yu, Yuanyuan Xu, Zhongqiu Xing, Yue Chun Zhao, Binju Wang, Xiaoqiang Huang

Journal of the American Chemical Society

DOI

2024

Local Electric Fields Drives the Proton-Coupled Electron Transfer within Cytochrome P450 Reductase

Ningning Li, Shengheng Yan, Peng Wu, Junfeng Li, Binju Wang

ACS Catalysis

DOI

2024

Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water

Shengheng Yan, Binju Wang, Hai Lin

Journal of Chemical Theory and Computation

DOI

2024

Repurposing Visible‐Light‐Excited Ene‐Reductases for Diastereo‐ and Enantioselective Lactones Synthesis

Jinhai Yu, Qiaoyu Zhang, Beibei Zhao, Tianhang Wang, Yu Zheng, Binju Wang, Yan Zhang, Xiaoqiang Huang

Angewandte Chemie

DOI

2024

Unraveling the Catalytic Mechanism of Taxadiene-5α-hydroxylase from Crystallography and Computational Analyses

Xitong Song, Qian Wang, Xiaoxi Zhu, Wenhan Fang, Xiaonan Liu, Chao Shi, Zhenzhan Chang, Huifeng Jiang, Binju Wang

ACS Catalysis

DOI

2023

细胞色素P450 Kemp消除酶的改造及新型催化机制解析（英文）

李爱涛，汪倩，宋希彤，张小栋，黄建文，陈纯琪，郭瑞庭，王斌举，Manfred T.Reetz

Chinese Journal of Catalysis

2023

精准调控Baeyer-Villiger单加氧酶的底物选择性以避免拉唑亚砜的过氧化（英文）

吴殷琦，陈倩倩，陈琦，耿强，张巧玉，郑宇璁，赵晨，张龑，周佳海，王斌举，许建和，郁惠蕾

Chinese Journal of Catalysis

2023

苯乙烯及其衍生物的生物氨羟化反应用于β-氨基醇的高效合成（英文）

胡瑞文，龚安界，廖浪星，郑颜欣，刘鑫，吴鹏，李福帅，郁慧丽，赵晶，叶龙武，王斌举，李爱涛

Chinese Journal of Catalysis

2023

Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides

Yinqi Wu, Qianqian Chen, Qi Chen, Q. Geng, Qiaoyu Zhang, Yu-Cong Zheng, Chen Zhao, Yan Zhang, Jiahai Zhou, Binju Wang, Jian-He Xu, Hui-Lei Yu

Chinese Journal of Catalysis

DOI

2023

Engineering of a P450-based Kemp eliminase with a new mechanism

Ai-Tao Li, Qian Wang, Xi-Tong Song, Xiaodong Zhang, Jian-Wen Huang, Chun-Chi Chen, R. Guo, Binju Wang, M. Reetz

Chinese Journal of Catalysis

DOI

2023

Biocatalytic aminohydroxylation of styrenes for efficient synthesis of enantiopure β-amino alcohols

Ruiwen Hu, An-Jie Gong, Langxing Liao, Yangfan Zheng, Xin Liu, Peng Wu, Fu-Shuai Li, Huili Yu, Jing Zhao, L. Ye, Binju Wang, Ai-Tao Li

Chinese Journal of Catalysis

DOI

2023

Coordination Dynamics of Iron is a Key Player in the Catalysis of Non‐heme Enzymes

Jinyan Zhang, Peng Wu, Xuan Zhang, Binju Wang

ChemBioChem

DOI

2023

Unravelling the C-C and C-N coupling mechanism for the CYP96T1-catalyzed biosynthesis of Amaryllidaceae alkaloids

Wei Peng, Zhen Li, Sheng Wang, Binju Wang

Molecular Catalysis

DOI

2023

Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77

Zhiyong Guo, Lei Wang, Deming Rao, Weiqiong Liu, Miaomiao Xue, Qisheng Fu, Mengwei Lu, Lingqia Su, Sheng Chen, Binju Wang, Jing Wu

Journal of Chemical Information and Modeling

DOI

2023

Characterization and structure-based protein engineering of a regiospecific saponin acetyltransferase from Astragalus membranaceus

Linlin Wang, Zhihui Jiang, Jia-He Zhang, Kuan Chen, Meng Zhang, Zilong Wang, Binju Wang, Min Ye, Xue Qiao

Nature Communications

DOI

2023

Prediction of Protein‐Ligand Binding Affinity by a Hybrid Quantum‐Classical Deep Learning Algorithm

Lina Dong, Yulin Li, Dandan Liu, Ye Ji, Bo Hu, Shuai Shi, Fangyan Zhang, Junjie Hu, Kun Qian, Xian‐Min Jin, Binju Wang

Advanced Quantum Technologies

DOI

2023

Water Network-Augmented Two-State Model for Protein–Ligand Binding Affinity Prediction

Xiaoyang Qu, Lina Dong, Ding Luo, Yubing Si, Binju Wang

Journal of Chemical Information and Modeling

DOI

2023

O–O Bond Formation and Oxygen Release in Photosystem II Are Enhanced by Spin-Exchange and Synergetic Coordination Interactions

Xitong Song, Binju Wang

Journal of Chemical Theory and Computation

DOI

2023

Understanding the Key Roles of pH Buffer in Accelerating Lignin Degradation by Lignin Peroxidase

Wenhan Fang, Shishi Feng, Zhihui Jiang, WanZhen Liang, Pengfei Li, Binju Wang

JACS Au

DOI

2023

Tracking the Delocalized Proton in Concerted Proton Transfer in Bulk Water

Shengheng Yan, Binju Wang, Hai Lin

Journal of Chemical Theory and Computation

DOI

2023

Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph

Lina Dong, Shuai Shi, Xiaoyang Qu, Ding Luo, Binju Wang

Physical Chemistry Chemical Physics

DOI

2023

Electronic Structure and Reactivity of Mononuclear Nonheme Iron–Peroxo Complexes as a Biomimetic Model of Rieske Oxygenases: Ring Size Effects of Macrocyclic Ligands

Wenjuan Zhu, Peng Wu, Virginia A. Larson, Akhilesh Kumar, Xiao‐Xi Li, Mi Sook Seo, Yong‐Min Lee, Binju Wang, Nicolai Lehnert, Wonwoo Nam

Journal of the American Chemical Society

DOI

2023

Mononuclear Non-Heme Manganese-Catalyzed Enantioselective cis-Dihydroxylation of Alkenes Modeling Rieske Dioxygenases

Jie Chen, Jinyan Zhang, Ying Sun, Yuankai Xu, Yi-Nan Yang, Yong‐Min Lee, Wenhua Ji, Binju Wang, Wonwoo Nam, Bin Wang

Journal of the American Chemical Society

DOI

2023

Deciphering Deoxynybomycin Biosynthesis Reveals Fe(II)/α-Ketoglutarate-Dependent Dioxygenase-Catalyzed Oxazoline Ring Formation and Decomposition

Kai Liu, Jinyan Zhang, Guangtao Zhang, Liping Zhang, Zhen Meng, Liang Ma, Wenjun Zhang, Weiliang Xiong, Yiguang Zhu, Binju Wang, Changsheng Zhang

Journal of the American Chemical Society

DOI

2023

Photoenzymatic Conversion of Enamides to Enantioenriched Benzylic Amines Enabled by Visible-Light-Induced Single-Electron Reduction

Jiawei Zhang, Qiaoyu Zhang, Bin Chen, Jinhai Yu, Binju Wang, Xiaoqiang Huang

ACS Catalysis

DOI

2023

Unraveling the Valence State and Reactivity of Copper Centers in Membrane-Bound Particulate Methane Monooxygenase

Wei Peng, Zikuan Wang, Qiaoyu Zhang, Shengheng Yan, Binju Wang

Journal of the American Chemical Society

DOI

2023

DFT mechanistic study of biomimetic diiron complex catalyzed dehydrogenation: Unexpected Fe(III)Fe(III)-1,1-μ-hydroperoxy active species for hydride abstraction

Boxuan Yang, Xitong Song, Binju Wang

Journal of Inorganic Biochemistry

DOI

2023

Coordination dynamics of iron center enables the C–H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)

Yuzhuang Fu, Binju Wang, Zexing Cao

Journal of Catalysis

DOI

2023

Preorganized Internal Electric Field Promotes a Double-Displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase

Wenwen Diao, James Daniel Farrell, Binju Wang, Fangfu Ye, Zhanfeng Wang

The Journal of Physical Chemistry B

DOI

2023

Direct visible-light-excited flavoproteins for redox-neutral asymmetric radical hydroarylation

Beibei Zhao, Jianqiang Feng, Lu Yu, Zhongqiu Xing, Bin Chen, Aokun Liu, Fulu Liu, Fengming Shi, Yue Chun Zhao, Changlin Tian, Binju Wang, Xiaoqiang Huang

Nature Catalysis

DOI

2023

Reply to Correspondence on “Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1′′

Lian Wu, Zhanfeng Wang, Yixin Cen, Binju Wang, Jiahai Zhou

Angewandte Chemie

DOI

2023

Photoenzymatic enantioselective intermolecular radical hydroamination

Zhengyi Zhang, Jianqiang Feng, Chao Yang, Haiyang Cui, Wesley Harrison, Dongping Zhong, Binju Wang, Huimin Zhao

Nature Catalysis

DOI

2023

Evaluating the Transition State Stabilization/Destabilization Effects of the Electric Fields from Scaffold Residues by a QM/MM Approach

Shengheng Yan, Xinwei Ji, Wei Peng, Binju Wang

The Journal of Physical Chemistry B

DOI

2023

Peroxo-Diiron(III/III) as the Reactive Intermediate for N-Hydroxylation Reactions in the Multidomain Metalloenzyme SznF: Evidence from Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations

Jia Liu, Zikuan Wang, Xianhang Sang, Xuan Zhang, Binju Wang

ACS Catalysis

DOI

2023

How the Conformational Movement of the Substrate Drives the Regioselective C–N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations

Zhanfeng Wang, Wenwen Diao, Peng Wu, Junfeng Li, Yuzhuang Fu, Zhiyong Guo, Zexing Cao, Sason S. Shaik, Binju Wang

Journal of the American Chemical Society

DOI

2023

[4Fe–4S]-Mediated Proton-Coupled Electron Transfer Enables the Efficient Degradation of Chloroalkenes by Reductive Dehalogenases

Xuan Kai Zhang, Zikuan Wang, Zhen Li, Sason S. Shaik, Binju Wang

ACS Catalysis

DOI

2022

对比生物体系以及合成体系中单核铜氧物种对碳氢键和氧氢键活化的理论研究展望（英文）

吴鹏，张锦岩，陈倩倩，彭炜，王斌举

Chinese Journal of Catalysis

2022

Coordination Switch Drives Selective C-S Bond Formation by the Non-heme Sulfoxide Synthases.

Peng Wu, Y. Gu, Langxing Liao, Yanfei Wu, Jiaoyu Jin, Zhan-Feng Wang, Jia-Hai Zhou, S. Shaik, Binju Wang

Angewandte Chemie

DOI

2022

Theoretical perspective on mononuclear copper-oxygen mediated C–H and O–H activations: A comparison between biological and synthetic systems

Peng Wu, Jin-Yan Zhang, Qianqian Chen, Wei Peng, Binju Wang

Chinese Journal of Catalysis

DOI

2022

Endowing homodimeric carbamoyltransferase GdmN with iterative functions through structural characterization and mechanistic studies

Jianhua Wei, Xuan Kai Zhang, Yucong Zhou, Xingnuo Cheng, Zhi Lin, Man‐Cheng Tang, Jianting Zheng, Binju Wang, Qianjin Kang, Linquan Bai

Nature Communications

DOI

2022

Interaction mechanism between zein and β-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods

Chengzhi Liu, Nan Lv, Yuling Song, Lijuan Dong, Min Zhou Huang, Qing Shen, Gerui Ren, Ruibo Wu, Binju Wang, Zexing Cao, Hujun Xie

Food Hydrocolloids

DOI

2022

Editorial: Enzymatic Catalysis and Applications

Lei Wang, Binju Wang, Renfeng Dong

Chemistry - An Asian Journal

DOI

2022

Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules

Xiaoyang Qu, Lina Dong, Jinyan Zhang, Yubing Si, Binju Wang

Journal of Chemical Information and Modeling

DOI

2022

pH-dependent interaction mechanisms between β-lactoglobulin and EGCG: Insights from multi-spectroscopy and molecular dynamics simulation methods

Chengzhi Liu, Nan Lv, Yongquan Xu, Huafei Tong, Yulu Sun, Min Zhou Huang, Gerui Ren, Qing Shen, Ruibo Wu, Binju Wang, Zexing Cao, Hujun Xie

Food Hydrocolloids

DOI

2022

Theoretical and experimental perspectives of interaction mechanism between zein and lysozyme

Min Zhou Huang, Yuling Song, Nan Lv, Chengzhi Liu, Gerui Ren, Qing Shen, Binju Wang, Zexing Cao, Hujun Xie

Food Hydrocolloids

DOI

2022

A Single Hydrogen Bond Controls the Selectivity of Transglycosylation vs Hydrolysis in Family 13 Glycoside Hydrolases

Zhiyong Guo, Lei Wang, Lingqia Su, Sheng Chen, Wei Xia, Isabelle André, Carme Rovira, Binju Wang, Jing Wu

The Journal of Physical Chemistry Letters

DOI

2022

XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein–Ligand Scoring and Ranking

Lina Dong, Xiaoyang Qu, Binju Wang

ACS Omega

DOI

2022

Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in Metalloenzymes

Binju Wang, Peng Wu, Sason S. Shaik

The Journal of Physical Chemistry Letters

DOI

2022

Cover Feature: Molecular Mechanism of the Mononuclear Copper Complex‐Catalyzed Water Oxidation from Cluster‐Continuum Model Calculations (ChemSusChem 7/2022)

Peng Wu, Shengheng Yan, Wenhan Fang, Binju Wang

ChemSusChem

DOI

2022

Crystal structure and catalytic mechanism of the MbnBC holoenzyme required for methanobactin biosynthesis

Chao Ran Dou, Zhaolin Long, Shoujie Li, Dan Zhou, Ying Lan Jin, Li Zhang, Xuan Kai Zhang, Yanhui Zheng, Lin Li, Xiaofeng Zhu, Zheng Liu, Siyu He, Weizhu Yan, Lulu Yang, Jie Xiong, Xianghui Fu, Shiqian Qi, Haiyan Ren, She Chen, Lunzhi Dai, Binju Wang, Wei Cheng

Cell Research

DOI

2022

Reliable Prediction of the Protein–Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase

Xiaoyang Qu, Lina Dong, Yubing Si, Yuan Zhao, Qiantao Wang, Peifeng Su, Binju Wang

Journal of Chemical Theory and Computation

DOI

2022

Molecular Mechanism of the Mononuclear Copper Complex‐Catalyzed Water Oxidation from Cluster‐Continuum Model Calculations

Peng Wu, Shengheng Yan, Wenhan Fang, Binju Wang

ChemSusChem

DOI

2022

Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O–O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations

Yuzhuang Fu, Binju Wang, Zexing Cao

Inorganic Chemistry

DOI

2022

Regiodivergent and Enantioselective Hydroxylation of C−H bonds by Synergistic Use of Protein Engineering and Exogenous Dual‐Functional Small Molecules

Jie Chen, Sheng Dong, Wenhan Fang, Yiping Jiang, Zhifeng Chen, Xiangquan Qin, Cong Wang, Haifeng Zhou, Long Yi Jin, Yingang Feng, Binju Wang, Zhiqi Cong

Angewandte Chemie

DOI

2022

How Do Preorganized Electric Fields Function in Catalytic Cycles? The Case of the Enzyme Tyrosine Hydroxylase

Wei Peng, Shengheng Yan, Xuan Kai Zhang, Langxing Liao, Jinyan Zhang, Sason S. Shaik, Binju Wang

Journal of the American Chemical Society

DOI

2022

Preorganized Internal Electric Field Powers Catalysis in the Active Site of Uracil-DNA Glycosylase

Wenwen Diao, Shengheng Yan, James Daniel Farrell, Binju Wang, Fangfu Ye, Zhanfeng Wang

ACS Catalysis

DOI

2022

How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners?

Binju Wang, Xuan Kai Zhang, Wenhan Fang, Carme Rovira, Sason S. Shaik

Accounts of Chemical Research

DOI

2022

Water‐Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations

Yuzhuang Fu, Fangfang Fan, Binju Wang, Zexing Cao

Chemistry - An Asian Journal

DOI

2022

Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition

Xiaoqiang Huang, Jianqiang Feng, Jiawen Cui, Guangde Jiang, Wesley Harrison, Xin Zang, Jiahai Zhou, Binju Wang, Huimin Zhao

Nature Catalysis

DOI

2022

Radical S-Adenosyl Methionine Enzyme BlsE Catalyzes a Radical-Mediated 1,2-Diol Dehydration during the Biosynthesis of Blasticidin S

Yu‐Hsuan Lee, Xueli Hou, Ridao Chen, Jianqiang Feng, Xiao Liu, Mark Walter Ruszczycky, Jin‐Ming Gao, Binju Wang, Jiahai Zhou, Hung‐wen Liu

Journal of the American Chemical Society

DOI

2022

Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N≡C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis

Tzu‐Yu Chen, Ziyang Zheng, Xuan Kai Zhang, Jinfeng Chen, Lide Cha, Yijie Tang, Yisong Guo, Jiahai Zhou, Binju Wang, Hung‐wen Liu, Wei‐chen Chang

ACS Catalysis

DOI

2022

Emergence of Function from Nonheme Diiron Oxygenases: A Quantum Mechanical/Molecular Mechanical Study of Oxygen Activation and Organophosphonate Catabolism Mechanisms by PhnZ

Xitong Song, Jia Liu, Binju Wang

ACS Catalysis

DOI

2021

自由基S-腺苷甲硫氨酸酶中超交换作用以及交换增强对Fe4S4介导的SAM活化的调控机制（英文）

冯键强，王斌举

Chinese Journal of Chemical Physics

2021

Unexpected Reactions of α,β-Unsaturated Fatty Acids Provide Insight into the Mechanisms of CYP152 Peroxygenases.

Yuanyuan Jiang, W. Peng, Zhong Li, C. You, Yue Zhao, Dandan Tang, Binju Wang, Shengying Li

Angewandte Chemie

DOI

2021

Exploring the Potential of Cytochrome P450 CYP109B1 Catalyzed Regio—and Stereoselective Steroid Hydroxylation

Xiao-Dong Zhang, Yun Hu, W. Peng, Cheng-Hua Gao, Qiong Xing, Binju Wang, Ai-Tao Li

Frontiers in Chemistry

DOI

2021

Unraveling the mechanism of latex clearing protein LcpK30 catalysed oxidative cleavage of poly(cis-1,4-isoprene)

Peng Wu, Qianqian Chen, Binju Wang

DOI

2021

Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes

Guiyun Zhao, Wei Peng, Kaihui Song, Jingkun Shi, Xingyu Lu, Binju Wang, Yi‐Ling Du

Nature Communications

DOI

2021

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

Kshatresh Dutta Dubey, Binju Wang, Yubing Si, Syed Tarique Moin

Frontiers in Chemistry

DOI

2021

Prediction of Binding Free Energy of Protein–Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method

Lina Dong, Xiaoyang Qu, Yuan Zhao, Binju Wang

ACS Omega

DOI

2021

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

Yuzhuang Fu, Fangfang Fan, Yuwei Zhang, Binju Wang, Zexing Cao

Frontiers in Chemistry

DOI

2021

Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

Chengzhi Liu, Nan Lv, Gerui Ren, Ruibo Wu, Binju Wang, Zexing Cao, Hujun Xie

Food Hydrocolloids

DOI

2021

Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes

Zhanfeng Wang, Wenhan Fang, Wei Peng, Peng Wu, Binju Wang

Topics in Catalysis

DOI

2021

CO 2 (aq) concentration–dependent CO 2 fixation via carboxylation by decarboxylase

Yan Fan, Jianqiang Feng, Miao Yang, Xin Tan, Hongjun Fan, Meijin Guo, Binju Wang, Song Xue

Green Chemistry

DOI

2021

The molecular mechanism of P450-catalyzed amination of the pyrrolidine derivative of lidocaine: insights from multiscale simulations

Conger Wang, Peng Wu, Zhanfeng Wang, Binju Wang

RSC Advances

DOI

2021

Discovery of a P450-Catalyzed Oxidative Defluorination Mechanism toward Chiral Organofluorines: Uncovering a Hidden Pathway

Qun Ying Huang, Xuan Kai Zhang, Qianqian Chen, Shaixiao Tian, Wei Tong, Wei Zhang, Yingzhuang Chen, Ming Ma, Bo Chen, Binju Wang, Jian‐bo Wang

ACS Catalysis

DOI

2021

Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations

Yuzhuang Fu, Yuwei Zhang, Fangfang Fan, Binju Wang, Zexing Cao

Physical Chemistry Chemical Physics

DOI

2021

Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1

Lian Wu, Zhanfeng Wang, Yixin Cen, Binju Wang, Jiahai Zhou

Angewandte Chemie

DOI

2021

Local Electric Field Modulated Reactivity of Pseudomonas aeruginosa Acid Phosphatase for Enhancing Phosphorylation of l -Ascorbic Acid

Xin Xu, Shengheng Yan, Xiaodong Hou, Wei Song, Lei Wang, Tianfu Wu, Mengya Qi, Jing Wu, Yijian Rao, Binju Wang, Li Liu

ACS Catalysis

DOI

2021

Spin‐Regulated Electron Transfer and Exchange‐Enhanced Reactivity in Fe4S4‐Mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide

Jianqiang Feng, Sason S. Shaik, Binju Wang

Angewandte Chemie

DOI

2021

H-Bonding Networks Dictate the Molecular Mechanism of H 2 O 2 Activation by P450

Xuan Kai Zhang, Yiping Jiang, Qianqian Chen, Sheng Dong, Yingang Feng, Zhiqi Cong, Sason S. Shaik, Binju Wang

ACS Catalysis

DOI

2021

Switching an Artificial P450 Peroxygenase into Peroxidase via Mechanism-Guided Protein Engineering

Nana Ma, Wenhan Fang, Chuanfei Liu, Xiangquan Qin, Xiling Wang, Long Yi Jin, Binju Wang, Zhiqi Cong

ACS Catalysis

DOI

2021

Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O—O Bond Activation in Nonheme Diiron Monooxygenase MIOX

Jia Liu, Peng Wu, Shengheng Yan, Yuanyuan Li, Zexing Cao, Binju Wang

ACS Catalysis

DOI

2021

Deciphering the oxygen activation mechanism at the CuC site of particulate methane monooxygenase

Wei Peng, Xiaoyang Qu, Sason S. Shaik, Binju Wang

Nature Catalysis

DOI

2021

One-Pot Enzymatic–Chemical Cascade Route for Synthesizing Aromatic α-Hydroxy Ketones

Lei Wang, Wei Song, Binju Wang, Yan Zhang, Xin Xu, Jing Wu, Cong Gao, Jia Liu, Xiulai Chen, Jinghua Chen, Li Liu

ACS Catalysis

DOI

2021

Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450TT

Zhanfeng Wang, Sason S. Shaik, Binju Wang

Journal of the American Chemical Society

DOI

2020

双铜单加氧酶PHM和DβM中氧气活化及底物羟基化机理的理论研究进展

吴鹏，王斌举

《厦门大学学报(自然科学版)》

2020

P450-BM3-Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species?

Jian-bo Wang, Qun Huang, W. Peng, Peng Wu, Da Yu, Bo Chen, Binju Wang, M. Reetz

Journal of the American Chemical Society

DOI

2020

Activation of O2 and H2O2 by Lytic Polysaccharide Monooxygenases

Binju Wang, Zhanfeng Wang, G. Davies, P. Walton, C. Rovira

DOI

2020

Structural insights into thebaine synthase 2 catalysis

Chun‐Chi Chen, Jing Xue, Wei Peng, Binju Wang, Lilan Zhang, Weidong Liu, Tzu‐Ping Ko, Jian‐Wen Huang, Shuyu Zhou, Jian Min, Lixin Ma, Longhai Dai, Rey‐Ting Guo, Xuejing Yu

Biochemical and Biophysical Research Communications

DOI

2020

Coenzyme Coupling Boosts Charge Transport through Single Bioactive Enzyme Junctions

Xiaoyan Zhuang, Aihui Zhang, Siyao Qiu, Chun Tang, Shiqiang Zhao, Hongchun Li, Yonghui Zhang, Yali Wang, Binju Wang, Baishan Fang, Wenjing Hong

iScience

DOI

2020

How Oxygen Binding Enhances Long‐Range Electron Transfer: Lessons From Reduction of Lytic Polysaccharide Monooxygenases by Cellobiose Dehydrogenase

Zhanfeng Wang, Shishi Feng, Carme Rovira, Binju Wang

Angewandte Chemie

DOI

2020

QM/MM Calculations Reveal the Important Role of α-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions

Jiarui Lu, Binju Wang, Sason S. Shaik, Wenzhen Lai

ACS Catalysis

DOI

2020

Photoenzymatic enantioselective intermolecular radical hydroalkylation

Xiaoqiang Huang, Binju Wang, Yajie Wang, Guangde Jiang, Jianqiang Feng, Huimin Zhao

Nature

DOI

2020

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase

Ronny L. Cheng, Chun Fu Wu, Zexing Cao, Binju Wang

Physical Chemistry Chemical Physics

DOI

2019

Theory Demonstrated a "Coupled" Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases.

Peng Wu, Fangfang Fan, Jin-Shuai Song, W. Peng, Jia Liu, Chun-Sen Li, Ze-Xing Cao, Binju Wang

Journal of the American Chemical Society

DOI

2019

Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases

Binju Wang, P. Walton, C. Rovira

ACS Catalysis

DOI

2019

Rücktitelbild: Chemo‐ and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase (Angew. Chem. 3/2019)

Hang-Yu Zhou, Binju Wang, Fei Wang, Xiao-Juan Yu, Li-Xin Ma, Ai-Tao Li, M. Reetz

DOI

2019

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations

Xiang-Fei Zhang, Ping Li, Binju Wang, Zexing Cao

Frontiers in Chemistry

DOI

2019

Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C–C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer

Hao Su, Binju Wang, Sason S. Shaik

Journal of the American Chemical Society

DOI

2019

Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2‑Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations

Binju Wang, Zexing Cao, Carme Rovira, Jinshuai Song, Sason S. Shaik

Journal of the American Chemical Society

DOI

2018

Theory Uncovers the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: O2 Release Mediated by Proton-Coupled Electron Transfer.

Binju Wang, I. Fita, C. Rovira

Chemistry

DOI

2018

QM/MM studies into the H2O2-dependent activity of lytic polysaccharide monooxygenases: evidence for the formation of a caged hydroxyl radical intermediate

Binju Wang, E. Johnston, Pengfei Li, S. Shaik, G. Davies, P. Walton, C. Rovira

DOI

2018

Back Cover: Chemo‐ and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase (Angew. Chem. Int. Ed. 3/2019)

Hangyu Zhou, Binju Wang, Fei Wang, Xiaojuan Yu, Lixin Ma, Aitao Li, Manfred T. Reetz

Angewandte Chemie International Edition

DOI

2018

Chemo‐ and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase

Hangyu Zhou, Binju Wang, Fei Wang, Xiaojuan Yu, Lixin Ma, Aitao Li, Manfred T. Reetz

Angewandte Chemie

DOI

2015

Proton-Shuttle-Assisted Heterolytic Carbon–Carbon Bond Cleavage and Formation

Jingwei Zhou, Ruibo Wu, Binju Wang, Zexing Cao, Honggao Yan A, Yirong Mo

ACS Catalysis

DOI

2013

Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N–H bonds using carbon dioxide and silane

Binju Wang, Zexing Cao

RSC Advances

DOI

2012

质子化和低能电子俘获对N-糖苷键解离性质影响的理论研究

刘婷，王斌举，曹泽星

《厦门大学学报(自然科学版)》

2012

THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS

Jinxia Liang, Binju Wang, Zexing Cao

Journal of Theoretical and Computational Chemistry

DOI

2012

Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(v) corroles to thioanisole: insights from density functional calculations

Chun Zhu, Jinxia Liang, Binju Wang, Jun Zhu, Zexing Cao

Physical Chemistry Chemical Physics

DOI

2012

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster‐continuum model calculations

Binju Wang, Zexing Cao

Journal of Computational Chemistry

DOI

2011

Acid‐Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis

Binju Wang, Zexing Cao

Chemistry - A European Journal

DOI

2011

Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules

Binju Wang, Zexing Cao

Angewandte Chemie

DOI

2010

缔合水分子对H2O2+NH3→H2O+ONH3反应机理的影响

常刚，王斌举，张俊，夏文生，万惠霖

《高等学校化学学报》

2010

能量分解法在羰基配合物成键本质研究中的应用

王斌举，夏文生，张俊，万惠霖

《大学化学》

2010

Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway

Binju Wang, Zexing Cao

The Journal of Physical Chemistry A

DOI

精选作品

期刊论文

Fe(Ⅱ)/α-KG依赖型双加氧酶NvfI催化内过氧化物形成:底物介导远端C–H键活化与双氧分子插入机制研究（英文）

AI赋能酶工程：开启生物制造的绿色新纪元

Enhancing biocatalytic retrosynthesis with a graph-to-graph model

Synergistic Tuning of Conformational Dynamics, Electron Tunneling, and Substrate Positioning Enhances Electron Transfer in a P450 Chimera for Calcifediol Biosynthesis

A Radical Addition–Diradical Coupling Switch Unifies Cytochrome P450-Catalyzed Diketopiperazine Dimerization

Discovery of Stereoselective UrCYP71AU Oxidases Catalyzing the Final Biosynthetic Step of Rhynchophylline and Mechanistic Insights into 7R and 7S Spiroindole Skeleton Formation

Janus Reactivity of a Mononuclear Non‐Heme Iron(III)‐Peroxo Complex Toward Indole Oxidation

A Cytochrome P450 Enzyme‐Catalyzed Acetyl Migration in Cyanogramide Biosynthesis

Metal Coordination Dynamics Governs Selective Halogenation in α‐KG/Fe‐Dependent Halogenase SyrB2

Enantioselective Biocatalytic Mannich Reaction for the Synthesis of Cyclic Sulfonamides by an Artificial Enzyme

Enzyme Kinetic Parameter Prediction via Catalytic Pocket-Augmented Machine Learning

Exploring Reaction Pathway Promiscuity of Diiron Oxygenase AetD

Enantioselective C(sp3)–C(sp3) bond formation by synergistic thiamine-dependent radical biocatalysis and photoredox catalysis

Enantioselective [2π+2σ] Cycloaddition to Bicyclo[2.1.1]hexanes Enabled by an Artificial Photoenzyme

Enantioselective Alkene Azidooxygenation by Direct Visible-Light Excitation of an Engineered Ene-Reductase

Double Active Species in Flavoenzymes-Catalyzed C–S Bond Cleavage: Synergistic Base-Catalysis by Flavin-N5OOH and Electrophilic Oxidation by Flavin-N5O

Mechanistic Insights into Nitrogenase-Catalyzed Nitrogen Fixation: A QM/MM Study

Substrate-Engaged Formation of Reactive Oxygen Intermediates in Metalloenzymes: Mechanisms and Implications for Biocatalysis

Corrigendum to “Improved catalytic efficiency of P450 OleP for converting lithocholic acid into murideoxycholic and ursodeoxycholic acids through semi-rational and rational design” [Synth Syst Biotechnol 15 (2027) 94-104]

Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model

Anchoring mechanism-inspired discovery of a bacterial P450 gene conferring resistance to auxin herbicides

Intracellular assembly of artificial enzymes for cytoplasmic enantioselective Mannich reactions

Enzymatic formation of endoperoxide by Fe(II)/α-KG-dependent dioxygenase NvfI: Insight into substrate-assisted activation of the distant C–H bond and incorporation of two oxygen molecules

解析P450催化芳环羟基化反应的机理:氧化芳烃途径以及区域选择性的探究（英文）

Establishing an Efficient Electron Transfer System for P450 Enzyme OleP To Improve the Biosynthesis of Murideoxycholic Acid by Redox Partner Engineering.

Decoding the mechanism of P450-catalyzed aromatic hydroxylation: Uncovering the arene oxide pathway and insights into the regioselectivity

Iron Porphyrin Catalyzed Bromination of Unactivated C-H Bonds: Inhibition of Oxygen Rebound by Redox-Inactive Metal Ions

Theoretical study of the in situ formation of H2O2 by lytic polysaccharide monooxygenases: the reaction mechanism depends on the type of reductant

Structure-Guided Engineering of CYP109B4: From Monooxygenase to Peroxygenase for Selective Steroid Hydroxylation

A two-metalloenzyme cascade constructs the azetidine-containing pharmacophore

A Molecular Mechanism for the Reduction of the Cu Site in Lytic Polysaccharide Monooxygenases by Phenol Reductants

Matching the Probability Distribution On-the-Fly: OPES-Based Dual-Level Free Energy Calculation

Photobiocatalytic benzylic C–H acylation enabled by the synergy of a thiamine-dependent enzyme, an organophotocatalyst and hydrogen-atom transfer

Mechanism of Oxidative C─H Bond Activation by De Novo Designed Artificial Cu Metalloenzymes Using H 2 O 2 and O 2

Photoenzymatic enantioselective synthesis of fluorinated amides with remote stereocenter

Regioselective Control of SAM Halogenation through Structure-Guided Directed Evolution of a Hydroxide Adenosyltransferase

On the entanglement of chromophore and solvent orbitals

Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking

Enhancing MM /P(G) BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations

Substrate Conformational Switch Governs Selective C–S Bond Formation by P450 CxnD

A Multimodal Ensemble Framework for Optimal Mutant Prediction and Computational Enzyme Engineering

Structural and Mechanistic Basis for Orthoester Formation by αKG-Free Endoperoxide Isomerase in Novofumigatonin Biosynthesis

P450-Mediated Dual Cyclization Mechanisms for Pyrroloindoline Unit Formation in Bispyrrolidinoindoline Diketopiperazine Alkaloid Biosynthesis

Photoenzymatic C(sp 3 )–H Functionalization of 1,3-Dicarbonyls Enables Enantioselective Hydroalkylation of Styrenes

Structural and Mechanistic Insights into Bacterial Hydrazine Biosynthesis

Structure and Mechanism of the Pyridoxal 5′-Phosphate-Dependent Amino Acid γ-Substitution Enzyme in 6-Alkyl-Pipecolate Biosynthesis

QM/MM study of cytochrome P450 TxtE catalysis: Substrate reorganization enables selective aromatic nitration

Deciphering the Coordination Environment’s Impact on O–O Activation in Dicopper Enzymes: Computational Insights from AhyBURP Peptide Cyclase

Oxidative cleavage of hexopyranose by a TIM-barrel isomerase

Late-Stage Aromatic C–H Bond Functionalization for Cysteine/Selenocysteine Bioconjugation

An NAD⁺ analogue enables assembly of structurally diverse artificial photoenzymes for enantiodivergent [2 + 2] cycloadditions

Kinetic Hydrolysis of Sulfinamides toward S(IV) Chirality Enabled by Visible-Light-Excited Ene-Reductases

Steering oxygen-centred radicals with ground-state ene-reductases for enantioselective intermolecular hydroalkoxylations

Deciphering the Thiolactonization Mechanism in Thiolactomycin Biosynthesis

Heme-Peroxo Intermediate: A Powerful Oxidant in Cytochrome P450 that is Controlled by the Proton Channel of the Protein

An Alternative Mechanism for C–C Desaturation Underscores a Dual-Controlled Mechanism for the Fate of Radical Intermediate in Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenase DfmD

Fe(III)–H2O2 as an Alternative Oxidant for Catalytic Sulfoxidation in Cytochrome P450 Enzymes: Combined Theoretical and Experimental Evidence

QM/MM Unlocks The Catalytic Mechanism of YtfE: The Structural Reorganization of The Active Site Enables Nitrite‐to‐NO Conversion

Unexpected Activities of CYP152 Peroxygenases Toward Non‐carboxylic Substrates Reveal Novel Substrate Recognition Mechanism and Catalytic Versatility

Rational Engineering of Self-Sufficient P450s to Boost Catalytic Efficiency of Carbene-Mediated C–S Bond Formation

An efficient catalytic route in haem peroxygenases mediated by O2/small-molecule reductant pairs for sustainable applications

非血红素铁酶中动态配位变化对C-H键选择性胺化反应的调控机制（英文）

Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes.

Coordination dynamics of iron enables the selective C–N coupling but bypasses unwanted C–H hydroxylation in Fe(II)/α-ketoglutarate- dependent non-heme enzymes

Mechanistic Perspective on Oxygen Activation Chemistry by Flavoenzymes

Mechanistic Perspective on C–N and C–S Bond Construction Catalyzed by Cytochrome P450 Enzymes

A nucleobase-driven P450 peroxidase system enables regio- and stereo-specific formation of C─C and C─N bonds

Enhancing the specific activity of 3α-hydroxysteroid dehydrogenase through cross-regional combinatorial mutagenesis

A Robust Induced Fit Docking Approach with the Combination of the Hybrid All-Atom/United-Atom/Coarse-Grained Model and Simulated Annealing

Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII

Molecular Insights into Converting Hydroxide Adenosyltransferase into Halogenase

Conformational Isomerization of the Fe(III)–OH Species Enables Selective Halogenation in Carrier-Protein-Independent Halogenase BesD and Hydroxylase-Evolved Halogenase

Substrate Conformational Switch Enables the Stereoselective Dimerization in P450 NascB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations

Enhancing Generalizability in Protein–Ligand Binding Affinity Prediction with Multimodal Contrastive Learning

Biosynthesis of Diverse Ephedra-Type Alkaloids via a Newly Identified Enzymatic Cascade

Synergistic photobiocatalysis for enantioselective triple-radical sorting

cis-Dihydroxylation by Synthetic Iron(III)–Peroxo Intermediates and Rieske Dioxygenases: Experimental and Theoretical Approaches Reveal the Key O–O Bond Activation Step

Diverse Mechanisms for the Aromatic Hydroxylation: Insights into the Mechanisms of the Coumarin Hydroxylation by CYP2A6