Publications

2024
Junjie Hu, Peng Wu, Shiyi Wang, Binju Wang^, Guang Yang^ A Human Feedback Strategy for Photoresponsive Molecules in Drug Delivery: Utilizing GPT-2 and Time-Dependent Density Functional Theory Calculations Pharmaceutics. 2024, 16, 8, 1014.
Dexin Lu, Ding Luo, Yuwei Zhang^, Binju Wang^ A Robust Induced Fit Docking Approach with the Combination of the Hybrid All-Atom/United-Atom/Coarse-Grained Model and Simulated Annealing J. Chem. Theory Comput. 2024, 20, 14, 6414–6423.
Xuan Zhang, Jia Liu, Langxing Liao, Zikuan Wang, Binju Wang^* 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(Cover story) Chinese. J. catal, 62, 131-144.
Hongxun Gao, Yakun Fan, Xuwei He, Xiaogang Peng, Zhen Li, Yanxin Zheng, Shengbiao Ji, Longwu Ye, Aitao Li^, Binju Wang^, Jing Zhao^* Mechanistic Insights into the Selective C–S Bond Formation by P450 TleB ACS Catal. 2024, 14, 14, 10658–10669.
Chunyan Fang, Liping Zhang, Yongchao Wang, Weiliang Xiong, Zier Yan, Wenjun Zhang, Qingbo Zhang, Binju Wang^, Yiguang Zhu^, Changsheng Zhang^* Discovery and Biosynthesis of Cihanmycins Reveal Cytochrome P450-Catalyzed Intramolecular C–O Phenol Coupling Reactions J. Am. Chem. Soc. 2024, 146, 24, 16478–16489.
Xueli Hou, Jianqiang Feng, Joseph Livy Franklin, Ryan Russo, Zhiyong Guo, Jiahai Zhou^, Jin-Ming Gao^, Hung-wen Liu^, Binju Wang^ Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII Adv. Sci. 2024, 11, 2403494.
Jinyan Zhang, Yifan Li, Wenli Yuan, Xuan Zhang, Yubing Si, Binju Wang^* Conformational Isomerization of the Fe(III)–OH Species Enables Selective Halogenation in Carrier-Protein-Independent Halogenase BesD and Hydroxylase-Evolved Halogenase ACS Catal. 2024, 14, 12, 9342–9353.
Yuzhuang Fu, Jun Yu, Fangfang Fan, Binju Wang^, Zexing Cao^ Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations J. Phys. Chem. B 2024, 128, 23, 5567–5575.
Ningning Li, Shengheng Yan, Peng Wu, Junfeng Li^, Binju Wang^ Local Electric Fields Drives the Proton-Coupled Electron Transfer within Cytochrome P450 Reductase ACS Catal. 2024, 14, 10, 7893–7900.
Jinhai Yu, Qiaoyu Zhang, Beibei Zhao, Tianhang Wang, Yu Zheng, Binju Wang^, Yan Zhang^, Xiaoqiang Huang^* Repurposing Visible-Light-Excited Ene-Reductases for Diastereo- and Enantioselective Lactones Synthesis Angew. Chem. Int. Ed. 2024, 63, 27, e202402673.
Bin Chen, Renjie Li, Jianqiang Feng, Beibei Zhao, Jiawei Zhang, Jinhai Yu, Yuanyuan Xu, Zhongqiu Xing, Yue Zhao, Binju Wang^, Xiaoqiang Huang^ Modular Access to Chiral Amines via Imine Reductase-Based Photoenzymatic Catalysis J. Am. Chem. Soc. 2024, 146, 20, 14278–14286.
Yixun Jiang, Mingdong Yao, Jianqiang Feng, Haoran Niu, Bin Qiao, Bingzhi Li, Binju Wang^, Wenhai Xiao^, Min Dong^*, Yingjin Yuan Molecular Insights into Converting Hydroxide Adenosyltransferase into Halogenase J. Agric. Food Chem. 2024, 72, 22 , 12685–12695.
Yuwei Hu^, Jia Liu, Yujie Ke, Binju Wang^, Jason Y. C. Lim, Zhaogang Dong, Yi Long, Itamar Willner^* Oligo-Adenine and Cyanuric Acid Supramolecular DNA-Based Hydrogels Exhibiting Acid-Resistance and Physiological pH-Responsiveness ACS Appl. Mater. Interfaces 2024, 16, 22, 29235–29247.
Ningning Li, Shengheng Yan, Peng Wu, Junfeng Li^, Binju Wang^ Local Electric Fields Drives the Proton-Coupled Electron Transfer within Cytochrome P450 Reductase ACS Catal. 2024, 14, 10, 7893–7900.
Shengheng Yan, Binju Wang^, Hai Lin^ Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water J. Chem. Theory Comput. 2024, 20, 9, 3462–3472.
Tai-Ping Zhou, Jianqiang Feng, Yongchao Wang, Shengying Li^, Binju Wang^ Substrate Conformational Switch Enables the Stereoselective Dimerization in P450 NascB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations JACS Au 2024, 4, 4, 1591–1604.
Ding Luo, Dandan Liu, Xiaoyang Qu, Lina Dong, Binju Wang^* Enhancing Generalizability in Protein–Ligand Binding Affinity Prediction with Multimodal Contrastive Learning J. Chem. Inf. Model. 2024, 64, 6, 1892–1906.
Xitong Song, Qian Wang, Xiaoxi Zhu, Wenhan Fang, Xiaonan Liu, Chao Shi, Zhenzhan Chang^, Huifeng Jiang^, Binju Wang^* Unraveling the Catalytic Mechanism of Taxadiene-5α-hydroxylase from Crystallography and Computational Analyses ACS. Catal. 2024, 14, 3912–3925.
Qiaoyu Zhang, Qianqian Chen, Sason Shaik^, Binju Wang^ Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes Angew. Chem. Int. Ed. 2024, 63, 14, e202318629.
Wenjuan Zhu, Peng Wu, Virginia A. Larson, Akhilesh Kumar, Xiao-Xi Li, Mi Sook Seo, Yong-Min Lee, Binju Wang^, Nicolai Lehnert^, Wonwoo Nam^* Deciphering Deoxynybomycin Biosynthesis Reveals Fe(II)/α-Ketoglutarate-Dependent Dioxygenase-Catalyzed Oxazoline Ring Formation and Decomposition J. Am. Chem. Soc. 2024, 146, 250–262.
2023
Kai Liu, Jinyan Zhang, Guangtao Zhang^, Liping Zhang, Zhen Meng, Liang Ma, Wenjun Zhang, Weiliang Xiong, Yiguang Zhu, Binju Wang^, Changsheng Zhang^* Deciphering Deoxynybomycin Biosynthesis Reveals Fe(II)/α-Ketoglutarate-Dependent Dioxygenase-Catalyzed Oxazoline Ring Formation and Decomposition J. Am. Chem. Soc. 2023, 145, 27886–27899.
Jie Chen, Jinyan Zhang, Ying Sun, Yuankai Xu, Yinan Yang, Yong-Min Lee, Wenhua Ji, Binju Wang^, Wonwoo Nam^, Bin Wang^* Mononuclear Non-Heme Manganese-Catalyzed Enantioselective cis-Dihydroxylation of Alkenes Modeling Rieske Dioxygenases J. Am. Chem. Soc. 2023, 145, 27626–27638.
Jiawei Zhang, Qiaoyu Zhang, Bin Chen, Jinhai Yu, Binju Wang^, Xiaoqiang Huang^ Photoenzymatic Conversion of Enamides to Enantioenriched Benzylic Amines Enabled by Visible-Light-Induced Single-Electron Reduction ACS. Catal. 2023, 13, 15682–15690.
Wei Peng, Zikuan Wang, Qiaoyu Zhang, Shengheng Yan, and Binju Wang^* Unraveling the Valence State and Reactivity of Copper Centers in Membrane-Bound Particulate Methane Monooxygenase J. Am. Chem. Soc. 2023, 145, 25304–25317.
Boxuan Yang, Xitong Song, Binju Wang^* DFT mechanistic study of biomimetic diiron complex catalyzed dehydrogenation: Unexpected Fe(III)Fe(III)-1,1-μ-hydroperoxy active species for hydride abstraction J. Inorg. Biochem. 2023, 251, 112426.
Yuzhuang Fu, Binju Wang^, Zexing Cao^ Coordination dynamics of iron center enables the C–H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS) J. Catal. 2023, 428, 115149.
Yinqi Wu, Qianqian Chen, Qi Chen, Qiang Geng, Qiaoyu Zhang, Yu-Cong Zheng, Chen Zhao, Yan Zhang, Jiahai Zhou, Binju Wang^, Jian-He Xu^, Hui-Lei Yu^* Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides Chinese. J. catal. 2023, 51, 157-167.
Wenwen Diao, James D. Farrell, Binju Wang, Fangfu Ye^, Zhanfeng Wang^ Preorganized Internal Electric Field Promotes a Double-Displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase J. Phys. Chem. B. 2023, 127, 8551-8564.
Zhiyong Guo, Lei Wang, Deming Rao, Weiqiong Liu, Miaomiao Xue, Qisheng Fu, Mengwei Lu, Lingqia Su, Sheng Chen, Binju Wang^, Jing Wu^ Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77 J. Chem. Inf. Model. 2023, 63, 6118-6128.
Beibei Zhao, Jianqiang Feng, Lu Yu, Zhongqiu Xing, Bin Chen, Aokun Liu, Fulu Liu, Fengming Shi, Yue Zhao, Changlin Tian^, Binju Wang^, Xiaoqiang Huang^* Direct visible-light-excited flavoproteins for redox-neutral asymmetric radical hydroarylation Nat. Catal. 2023, 6, 996–1004.
Linlin Wang, Zhihui Jiang, Jiahe Zhang, Kuan Chen, Meng Zhang, Zilong Wang, Binju Wang^, Min Ye^, Xue Qiao^* Characterization and structure-based protein engineering of a regiospecific saponin acetyltransferase from Astragalus membranaceus Nat. Commun. 2023, 14, 5969.
Lina Dong, Shuai Shi, Xiaoyang Qu, Ding Luo, Binju Wang^* Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph Phys. Chem. Chem. Phys. 2023, 25, 24110-24120.
Zhengyi Zhang, Jianqiang Feng, Chao Yang, Haiyang Cui, Wesley Harrison, Dongping Zhong^, Binju Wang^, Huimin Zhao^* Photoenzymatic Enantioselective Intermolecular Radical Hydroamination Nat. Catal. 2023, 6, 687–694.
Lina Dong, Yulin Li, Dandan Liu, Ye Ji, Bo Hu, Shuai Shi, Fangyan Zhang, Junjie Hu, Kun Qian^, Xianmin Jin^, Binju Wang^* Prediction of Protein-Ligand Binding Affinity by a Hybrid Quantum-Classical Deep Learning Algorithm Adv. Quantum. Technol. 2023, 6, 2300107.
Xiaoyang Qu, Lina Dong, Ding Luo, Yubing Si, Binju Wang^* Water Network-Augmented Two-State Model for Protein–Ligand Binding Affinity Prediction J. Chem. Inf. Model. 2024, 64, 7, 2263–2274.
Yuqing Zhang, Yanhui Chen, Qingyu Tian, Binju Wang, Guolin Cheng^* Palladium-Catalyzed Multicomponent Assembly of (Z)-Alkenylborons via Carbopalladation/Boronation/Retro-Diels–Alder Cascade Reaction J. Org. Chem. 2023, 88, 11793-11800.
Jinyan Zhang, Peng Wu, Xuan Zhang, Binju Wang^* Coordination Dynamics of Iron is a Key Player in the Catalysis of Non-heme Enzymes ChemBioChem. 2023, 14, e202300119.
Shuo Xiang, Jia Liu, Guangze Han, Wei Zhang, Yanyang Long, Yuxian Deng, Binju Wang^, Qunhong Weng^ Design of red-emitting 1D zinc coordination polymer for targeted drug delivery to nucleus Chem. Eng. J. 2023, 470, 144177.
Shengheng Yan, Xinwei Ji, Wei Peng, Binju Wang^* Evaluating the Transition State Stabilization/Destabilization Effects of the Electric Fields from Scaffold Residues by a QM/MM Approach J. Phys. Chem. B. 2023, 127, 19, 4245–4253.
Xitong Song, Binju Wang^* O–O Bond Formation and Oxygen Release in Photosystem II Are Enhanced by Spin-Exchange and Synergetic Coordination Interactions J. Chem. Theory. Comput. 2023, 19, 9, 2684–2696.
Jia Liu, Zikuan Wang, Xianhang Sang, Xuan Zhang, Binju Wang^* 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 ACS. Catal. 2023, 13, 9, 5808–5818.
Aitao Li, Qian Wang, Xitong Song, Xiaodong Zhang, Jian-Wen Huang, Chun-Chi Chen, Rey-Ting Guo^, Binju Wang^, Manfred T Reetz^* Engineering of a P450-based Kemp eliminase with a new mechanism Chinese. J. catal. 2023, 47, 191-199.
Zhanfeng Wang^, Wenwen Diao, Peng Wu, Junfeng Li, Yuzhuang Fu, Zhiyong Guo, Zexing Cao, Sason Shaik, Binju Wang^ 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 J. Am. Chem. Soc. 2023, 145, 13, 7252–7267.
Aihui Zhang, Xiaoyan Zhuang, Jia Liu, Jiacheng Huang, Luchun Lin, Yongxiang Tang, Shiqiang Zhao, Ruihao Li, Binju Wang^, Baishan Fang^, Wenjing Hong^* Catalytic cycle of formate dehydrogenase captured by single-molecule conductance Nat. Catal. 6, 266–275.
Wenhan Fang, Shishi Feng, Zhihui Jiang, Wanzhen Liang, Pengfei Li^, Binju Wang^ Understanding the Key Roles of pH Buffer in Accelerating Lignin Degradation by Lignin Peroxidase JACS. Au. 2023. 3, 2, 536–549.
Jie Chen, Sheng Dong, Wenhan Fang, Yiping Jiang, Zhifeng Chen, Xiangquan Qin, Cong Wang, Haifeng Zhou, Longyi Jin, Yingang Feng^, Binju Wang^, Zhiqi Cong^* Regiodivergent and Enantioselective Hydroxylation of C−H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules Angew. Chem. Int. Ed. 2023, 62, e202215088.
Shengheng Yan, Binju Wang^, Hai Lin^ Tracking the Delocalized Proton in Concerted Proton Transfer in Bulk Water J. Chem. Theory Comput. 2023, 19, 2, 448–459.
Xuan Zhang, Zikuan Wang, Zhen Li, Sason Shaik^, Binju Wang^ [4Fe–4S]-Mediated Proton-Coupled Electron Transfer Enables the Efficient Degradation of Chloroalkenes by Reductive Dehalogenases ACS. Catal. 2023, 13, 2, 1173–1185.
Ruiwen Hu, Anjie Gong, Langxing Liao, Yan-Xin Zheng, Xin Liu, Peng Wu, Fushuai Li, Huili Yu, Jing Zhao, Long-Wu Ye^, Binju Wang^, Aitao Li^* Biocatalytic aminohydroxylation of styrenes for efficient synthesis of enantiopure β-amino alcohols Chinese. J. catal. 2023, 44, 171-178.
2022
Peng Wu, Yang Gu, Langxing Liao, Yanfei Wu, Jiaoyu Jin, Zhanfeng Wang, Jiahai Zhou, Sason Shaik^, Binju Wang^ Coordination Switch Drives Selective C−S Bond Formation by the Non-Heme Sulfoxide Synthases Angew. Chem. Int. Ed. 2022, 61, e202214235.
Yuzhuang Fu, Binju Wang^, and Zexing Cao^ 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 Inorg. Chem. 2022, 61, 50, 20501–20512.
Wei Peng, Shengheng Yan, Xuan Zhang, Langxing Liao, Jinyan Zhang, Sason Shaik^, and Binju Wang^ How Do Preorganized Electric Fields Function in Catalytic Cycles? The Case of the Enzyme Tyrosine Hydroxylase J. Am. Chem. Soc. 2022, 144, 44, 20484–20494.
Wenwen Diao, Shengheng Yan, James D. Farrell, Binju Wang^, Fangfu Ye^, Zhanfeng Wang^* Preorganized Internal Electric Field Powers Catalysis in the Active Site of Uracil-DNA Glycosylase ACS. Catal. 2022, 12, 20, 12488–12499.
Yuzhuang Fu, Yuwei Zhang, Fangfang Fan, Binju Wang^* and Zexing Cao^* Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations Phys. Chem. Chem. Phys. 2022, 24, 687-696.
Xiaoyang Qu, Lina Dong, Jinyan Zhang, Yubing Si, Binju Wang^* Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules J. Chem. Inf. Model. 2022, 62, 18, 4369–4379.
Binju Wang^* Xuan Zhang, Wenhan Fang, Carme Rovira, Sason Shaik^* How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners? Acc. Chem. Res. 2022, 55, 16, 2280–2290.
Lina Dong, Xiaoyang Qu, Binju Wang^* XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein–Ligand Scoring and Ranking ACS OMEGA. 2022, 7, 25, 21727–21735.
Xiaoqiang Huang, Jianqiang Feng, Jiawen Cui, Guangde Jiang, Wesley Harrison, Xin Zang, Jiahai Zhou, Binju Wang^* and Huimin Zhao^* Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition. Nat. Catal. 2022, 5, 586–593.
Xiaoyang Qu, Lina Dong, Yubing Si, Yuan Zhao, Qiantao Wang,^* Peifeng Su, and Binju Wang^* 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 J. Chem. Theory Comput. 2022, 18, 1692−1700
Xitong Song, Jia Liu, and Binju Wang^* Emergence of Function from Nonheme Diiron Oxygenases: A Quantum Mechanical/Molecular Mechanical Study of Oxygen Activation and Organophosphonate Catabolism Mechanisms by PhnZ ACS. Catal. 2022, 12, 2009−2022
Peng Wu, Jinyan Zhang, Qianqian Chen, Wei Peng, and Binju Wang^* Theoretical perspective on mononuclear copper-oxygen mediated C–H and O–H activations: A comparison between biological and synthetic systems Chinese J. Catal. 2022, 43(4): 913-927
Binju Wang,^* Peng Wu, and Sason Shaik Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in Metalloenzymes J. Phys. Chem. Lett. 2022, 13, 2871–2877
Yu-Hsuan Lee, Xueli Hou, Ridao Chen, Jianqiang Feng, Xiao Liu, Mark W. Ruszczycky, Jin-Ming Gao, Binju Wang^, Jiahai Zhou^, Hung-wen Liu^* Radical S-Adenosyl Methionine Enzyme BlsE Catalyzes a Radical-Mediated 1,2-Diol Dehydration during the Biosynthesis of Blasticidin S J. Am. Chem. Soc. 2022, 144, 4478–4486
Lian Wu, Zhanfeng Wang, Yixin Cen^, Binju Wang^, and Jiahai Zhou^* Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1. Angew. Chem. Int. Ed. 2022, 61, 12, e202112063
Peng Wu, Shengheng Yan, Wenhan Fang, and Binju Wang^* Molecular Mechanism of the Mononuclear Copper Complex-Catalyzed Water Oxidation from Cluster-Continuum Model Calculations. CHEMSUSCHEM 2022, e202102508
2021
Guiyun Zhao, Wei Peng, Kaihui Song, Jingkun Shi, Xingyu Lu, Binju Wang^,Yi-Ling Du^ Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes Nature Communications volume 12, 2021, 7205
Xuan Zhang, Yiping Jiang, Qianqian Chen, Sheng Dong, Yingang Feng,^* Zhiqi Cong,^* Sason Shaik, Binju Wang^* H-Bonding Networks Dictate the Molecular Mechanism of H₂O₂ Activation by P450. ACS Catal. 2021, 11, 8774−8785
Jianqiang Feng, Sason Shaik^, Binju Wang^ Spin-Regulated Electron Transfer and Exchange-Enhanced Reactivity in Fe4S4-Mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide Angew. Chem. Int. Ed. 2021, 60, 37, 20430-20436
Lina Dong, Xiaoyang Qu, Yuan Zhao, Binju Wang^* Prediction of Binding Free Energy of Protein-Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method ACS OMEGA,2470-1343,2021-12-07
Zhanfeng Wang, Wenhan Fang, Wei Peng, Peng Wu, and Binju Wang^* Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes Topics in Catalysis (2021) 1022-5528
Jia Liu, Peng Wu, Shengheng Yan, Yuanyuan Li, Zexing Cao, and Binju Wang^* Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O—O Bond Activation in Nonheme Diiron Monooxygenase MIOX. ACS Catal. 2021, 11, 10, 6141–6152
Xin Xu, Shengheng Yan, Xiaodong Hou, Wei Song, Lei Wang, Tianfu Wu, Mengya Qi, Jing Wu, Yijian Rao^, Binju Wang^, and Liming Liu^* Local Electric Field Modulated Reactivity of Pseudomonas aeruginosa Acid Phosphatase for Enhancing Phosphorylation of L-Ascorbic Acid. ACS Catal. 2021, 11, 21, 13397-13407
Lei Wang, Wei Song, Binju Wang, Yan Zhang, Xin Xu, Jing Wu, Cong Gao, Jia Liu, Xiulai Chen, Jinghua Chen, and Liming Liu^* One-Pot Enzymatic–Chemical Cascade Route for Synthesizing Aromatic α-Hydroxy Ketones. ACS Catal. 2021, 11, 5, 2808–2818
Jian-qiang Feng, Binju Wang^* Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes Chin. J. Chem. Phys, 2021, 34, 532–540
Nana Ma, Wenhan Fang, Chuanfei Liu, Xiangquan Qin, Xiling Wang, Longyi Jin, Binju Wang^, Zhiqi Cong^ Switching an Artificial P450 Peroxygenase into Peroxidase via Mechanism-Guided Protein Engineering. ACS Catal. 2021, 11, 8449−8455
Wei Peng, Xiaoyang Qu, Sason Shaik^, and Binju Wang^ Deciphering the oxygen activation mechanism at the Cu_C site of particulate methane monooxygenase Nat Catal 4, 266–273 (2021).
Zhanfeng Wang, Shishi Feng, Carme Rovira^, and Binju Wang^ How Oxygen Binding Enhances Long-Range Electron Transfer: Lessons From Reduction of Lytic Polysaccharide Monooxygenases by Cellobiose Dehydrogenase Angew. Chem. Int. Ed. 2021, 60, 5, 2385-2392
Weiping Deng, Longfei Yan, Binju Wang, Qihui Zhang, Haiyan Song, Shanshan Wang, Qinghong Zhang^, Ye Wan^ Efficient Catalysts for the Green Synthesis of Adipic Acid from Biomass. Angew. Chem. Int. Ed. 2021, 60, 4712–4719
Pengfei Chen, Bo Zhou, Peng Wu, Binju Wang, Longwu Ye^* Bronsted Acid Catalyzed Dearomatization by Intramolecular Hydroalkoxylation/Claisen Rearrangement: Diastereo- and Enantioselective Synthesis of Spirolactams. Angew. Chem. Int. Ed. 2021, 60, 52, 27164-27170
Yuanyuan Jiang, Wei Peng, Zhong Li, Cai You, Yue Zhao, Dandan Tang, Binju Wang^, Shengying Li^ Unexpected Reactions of a,b-Unsaturated Fatty Acids Provide Insight into the Mechanisms of CYP152 Peroxygenases. Angew. Chem. Int. Ed. 2021, 60, 46, 24694-24701
Jinbo Zhao, Peng Wu, Enyi Lai, Jiancheng Li^, Yilin Chen, Wenjun Jiang, Binju Wang^, Hongping Zhu^* Cobalt Carbonyls Stabilized by N,P-Ligands: Synthesis, Structure, and Catalytic Property for Ethylene Oxide Hydroalkoxycarbonylation. Chem Asian J. 2021, 16, 3453– 3461
Conger Wang, Peng Wu, Zhanfeng Wang, Binju Wang^* The molecular mechanism of P450-catalyzed amination of the pyrrolidine derivative of lidocaine: insights from multiscale simulations. RSC Adv. 2021, 11, 27674
Chengzhi Liu, Nan Lv, Gerui Ren, Ruibo Wu, Binju Wang, Zexing Cao, Hujun Xie^* Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods. Food Hydrocoll. 2021, 120, 106906
Yuzhuang Fu, Fangfang Fan, Yuwei Zhang, Binju Wang^, Zexing Cao^ Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO₂ by Carbonic Anhydrase. Front. Chem. 2021, 9, 706959
Yan Fan, Jianqiang Feng, Miao Yang, Xin Tan, Hongjun Fan, Meijin Guo, Binju Wang, Song Xue^* CO₂(aq) concentration–dependent CO₂ fixation via carboxylation by decarboxylase. GreenChem. 2021, 23, 4403–4409
Zhanfeng Wang, Sason Shaik^, and Binju Wang^ Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450_TT J. Am. Chem. Soc. 2021, 143 (2): 1005-1016.
Xiaodong Zhang, Yun Hu, Wei Peng, Chenghua Gao, Qiong Xing^, Binju Wang^, and Aitao Li^* Exploring the Potential of Cytochrome P450 CYP109B1 Catalyzed Regio—and Stereoselective Steroid Hydroxylation Front. Chem.
2020
Binju Wang, Zhanfeng Wang, Gideon J. Davies, Paul H. Walton^, and Carme Rovira^ Activation of O₂ and H₂O₂ by Lytic Polysaccharide Monooxygenases ACS Catal.
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^* Structural insights into thebaine synthase 2 catalysis Biochem. Biophys. Res. Commun. 2020, 529, 2, 156-161
Xiaoyan Zhuang, Aihui Zhang, Siyao Qiu, Chun Tang, Shiqiang Zhao, Hongchun Li, Yonghui Zhang, Yali Wang, Binju Wang, Baishan Fang^, Wenjing Hong^ Coenzyme Coupling Boosts Charge Transport through Single Bioactive Enzyme Junctions iScience. 2020, 23, 4
Zhihong Deng, Peng Wu, Yapeng Cai, Yanheng Sui, Zhixin Chen, HongZhang, BinjuWang^, HaipingXia^ Dioxygen Activation by Internally Aromatic Metallacycle: Crystallographic Structure and Mechanistic Investigations iScience
Jiarui Lu, Binju Wang, Sason Shaik, and Wenzhen Lai^* QM/MM Calculations Reveal the Important Role of α-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions ACS Catal.
Jiancheng Li, Peng Wu, Wenjun Jiang, Bin Li, Binju Wang,^* Hongping Zhu,^* and Herbert W. Roesky^* An Unusual and Facile Synthetic Route to Alumoles Angewandte Chemie International Edition
Qiang Zhang, Sheng Xiang, Qing Zhang, Binju Wang, Alvaro Mayoral, Weiyan Liu, Yuyao Wang, Yinghao Liu, Jing Shi, Guoju Yang, Jun Luo, Xuesi Chen^, Osamu Terasaki, Jean-Pierre Gilson, and Jihong Yu^ Breaking the Si/Al Limit of Nanosized β Zeolites: Promoting Catalytic Production of Lactide. Chem. Mater.
Jianbo Wang,^* Qun Huang, Wei Peng, Peng Wu, Da Yu, Bo Chen, Binju Wang,^and Manfred T. Reetz^ P450-BM3-Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species? J. Am. Chem. Soc.
Xiaoqiang Huang, Binju Wang, Yajie Wang, Guangde Jiang, Jianqiang Feng, Huimin Zhao^* Photoenzymatic Enantioselective Intermolecular Radical Hydroalkylation. Nature. 2020, 584, 69–74
Ronny Cheng, Chun Wu,^* Zexing Cao,^* and Binju Wang^* QM/MM MD Simulations Reveal an Asynchronous PCET mechanism for the Nitrite Reduction by Copper Nitrite Reductase Phys. Chem. Chem. Phys.
2019
Peng Wu, Fangfang Fan, Jinshuai Song, Wei Peng, Jia Liu, Chunsen Li, Zexing Cao, and Binju Wang^* Theory Demonstrated a “Coupled” Mechanism for O₂ Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases J. Am. Chem. Soc.
Hao Su, Binju Wang^, and Sason Shaik^ 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 J. Am. Chem. Soc.
Xiangfei Zhang, Ping Li, Binju Wang^, and Zexing Cao^ Mechanistic Features in Al (I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations Front. Chem.
Binju Wang^, Zexing Cao, Carme Rovira, Jinshuai Song, and Sason Shaik^ Fenton-derived OH radicals enable the MPnS enzyme to convert 2-hydroxyethylphosphonate to methylphosphonate: Insights from Ab initio QM/MM MD simulations J. Am. Chem. Soc.
Binju Wang, Paul H. Walton^, and Carme Rovira^ Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases ACS Catal.
Hangyu Zhou, Binju Wang, Fei Wang, Xiaojuan Yu, Prof. Lixin Ma, Aitao Li^, Manfred T. Reetz^ Chemo- and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase Angew. Chem.
Jinchi Lin, Haiyan Song, Xiaoru Shen, Binju Wang, Shunji Xie, Weiping Deng^, Deyin Wu, Qinghong Zhang, Ye Wang^ Zirconia-supported rhenium oxide as an efficient catalyst for the synthesis of biomass-based adipic acid ester Chem. Commun., 2019,55, 11017-11020
2018
Binju Wang, Ignacio Fita, and Carme Rovira^* 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 Chem. Eur. J. 2018, 24, 5388.
Binju Wang, Esther M. Johnston, Pengfei Li, Sason Shaik, Gideon J. Davies, Paul H. Walton, and Carme Rovira^* QM/MM Studies into the H₂O₂-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate ACS Catal. 2018, 8, 2, 1346–1351
Weiping Deng, Pan Wang, Binju Wang, Yanliang Wang, Longfei Yan, Yanyun Li, Qinghong Zhang^, Zexing Cao, Ye Wang^ Transformation of cellulose and related carbohydrates into lactic acid with bifunctional Al(III)–Sn(II) catalysts Green Chem., 2018,20, 735-744
2017
Binju Wang^, Sason Shaik^ The Nickel‐Pincer Complex in Lactate Racemase Is an Electron Relay and Sink that acts through Proton‐Coupled Electron Transfer Angew. Chem.
Aitao Li, Binju Wang, Adriana Ilie, Kshatresh D Dubey, Gert Bange, Ivan V Korendovych, Sason Shaik^, and Manfred T Reetz^ A redox-mediated Kemp eliminase Nat Commun 8, 14876 (2017).
Kshatresh Dutta Dubey, Binju Wang, Manu Vajpai, Sason Shaik^* MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450_BM3 alter the active site’s complexity and the chemoselectivity of oxidation without changing the active species Chem. Sci., 2017, 8, 5335-5344
2016
Binju Wang^, Jiarui Lu, Kshatresh Dutta Dubey, Geng Dong, Wenzhen Lai^, and Sason Shaik^* How do enzymes utilize reactive OH radicals? Lessons from nonheme HppE and Fenton systems J. Am. Chem. Soc. 2016, 138, 27, 8489–8496
Rajeev Ramanan, Kshatresh Dutta Dubey, Binju Wang, Debasish Mandal, and Sason Shaik^* Emergence of Function in P450-Proteins: A Combined Quantum Mechanical/Molecular Mechanical and Molecular Dynamics Study of the Reactive Species in the H₂O₂-Dependent Cytochrome P450_SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids J. Am. Chem. Soc. 2016, 138, 21, 6786–6797
Jing Huang, Chunsen Li, Binju Wang, Dina A Sharon, Wei Wu^, Sason Shaik^ Selective chlorination of substrates by the halogenase SyrB2 is controlled by the protein according to a combined quantum mechanics/molecular mechanics and molecular dynamics study ACS Catal. 2016, 6, 4, 2694–2704
Kshatresh Dutta Dubey, Binju Wang, Sason Shaik^* Molecular dynamics and QM/MM calculations predict the substrate-induced gating of cytochrome P450 BM3 and the regio-and stereoselectivity of fatty acid hydroxylation J. Am. Chem. Soc. 2016, 138, 3, 837–845
2015
Binju Wang, Zexing Cao, Dina A Sharon, Sason Shaik^* Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO ACS Catal. 2015, 5, 12, 7077–7090
Binju Wang, Chunsen Li, Kshatresh Dutta Dubey, Sason Shaik^* Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways J. Am. Chem. Soc. 2015, 137, 23, 7379–7390
Jingwei Zhou, Ruibo Wu^, Binju Wang, Zexing Cao^, Honggao Yan, Yirong Mo^* Proton-Shuttle-Assisted Heterolytic Carbon–Carbon Bond Cleavage and Formation ACS Catal. 2015, 5, 5, 2805–2813
Debasish Mandal, Rajeev Ramanan, Dandamudi Usharani, Deepa Janardanan, Binju Wang, Sason Shaik^* How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe (IV) O oxidants with alkanes? J. Am. Chem. Soc. 2015, 137, 2, 722–733
2014
Binju Wang, Dandamudi Usharani, Chunsen Li, Sason Shaik^* Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes J. Am. Chem. Soc. 2014, 136, 39, 13895–13901
Qunhong Weng^, Binju Wang, Xuebin Wang, Nobutaka Hanagata, Xia Li^, Dequan Liu, Xi Wang, Xiangfen Jiang, Yoshio Bando, Dmitri Golberg^* Highly water-soluble, porous, and biocompatible boron nitrides for anticancer drug delivery ACS Nano 2014, 8, 6, 6123–6130
2013
Yanliang Wang, Weiping Deng, Binju Wang, Qinghong Zhang, Xiaoyue Wan, Zhenchen Tang, Ye Wang^*, Chun Zhu, Zexing Cao, Guichang Wang, and Huilin Wan Chemical synthesis of lactic acid from cellulose catalysed by lead (II) ions in water Nat Commun 4, 2141 (2013).
Yun Mi Kim, Kyung-Bin Cho, Jaeheung Cho, Binju Wang, Chunsen Li, Sason Shaik^, and Wonwoo Nam^ A Mononuclear Non-Heme High-Spin Iron(III)–Hydroperoxo Complex as an Active Oxidant in Sulfoxidation Reactions J. Am. Chem. Soc. 2013, 135, 24, 8838–8841
Jinxia Liang, Binju Wang, Zexing Cao^* The Mechanism of Acid-Catalyzed Decarboxylation of Pyrrole-2-Carboxylic Acid: Insights from Cluster-Continuum Model Calculations Journal of Theoretical and Computational ChemistryVol. 12, No. 04, 1350017 (2013)
Binju Wang, Chunsen Li, Kyung-Bin Cho, Wonwoo Nam^, and Sason Shaik^ The Fe^III(H₂O₂) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450 J. Chem. Theory Comput. 2013, 9, 6, 2519–2525
Binju Wang and Zexing Cao^* How water molecules modulate the hydration of CO₂ in water solution: Insight from the cluster‐continuum model calculations J. Comput. Chem., 34: 372-378.
Binju Wang and Zexing Cao^* Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N–H bonds using carbon dioxide and silane RSC Adv., 2013,3, 14007-14015
2012
Chun Zhu, Jinxia Liang, Binju Wang, Jun Zhu, and Zexing Cao^* Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(V) corroles to thioanisole: insights from density functional calculations Phys. Chem. Chem. Phys., 2012,14, 12800-12806
2011
Binju Wang and Zexing Cao^* Acid‐Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis Chem. Eur. J., 17: 11919-11929.
Binju Wang, Zexing Cao^* Hydration of Carbonyl Groups: The Labile H₃O⁺ Ion as an Intermediate Modulated by the Surrounding Water Molecules Angew. Chem. Int. Ed., 50: 3266-3270.
2010
Binju Wang and Zexing Cao^* Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway J. Phys. Chem. A 2010, 114, 49, 12918–12927

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