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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, ASAP.
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, 112426, in press.
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.
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.
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. 2023, ASAP.
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* Catalytic cycle of formate dehydrogenase captured by single-molecule conductance 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.
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 Physical Chemistry Chemical Physics (2022).
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 Journal of Chemical Information and Modeling (2022).
Binju Wang* Xuan Zhang, Wenhan Fang, Carme Rovira, Sason Shaik* How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners? Accounts of Chemical Research (2022).
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. Nature Catalysis (2022).
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 Journal of Catalysis, 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, 13, 2871–2877
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
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
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 CuC site of particulate methane monooxygenase Nat Catal 4, 266–273 (2021).
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