个人简介
教授 (厦门大学2018.08~至今)
博士后 (巴塞罗那大学 2016.09 ~ 2018.08)
博士后 (耶路撒冷希伯来大学 2012.09 ~ 2016.09)
博士 (厦门大学 2007.09 ~ 2012.07)
学士 (哈尔滨工业大学 2003.09 ~ 2007.07)
研究领域
本课题组研究领域主要是水溶液以及蛋白环境下化学反应的多尺度理论模拟，研究手段包括各种多尺度理论模拟方法，如量子化学计算，分子动力学模拟，量子力学-分子力学组合方法，以及从头算动力学模拟。通过理论模拟，我们希望解决金属酶中一系列实验手段不容易解决的核心问题，包括金属酶催化机理，O2以及H2O2在金属酶中活化过程以及含氧中间体反应性质，电子质子转移微观机理。在对酶催化机理有深入认识的基础上，我们将进一步和实验课题组合作，开发设计基于金属酶的生物合成反应，用于重要药物中间体以及化学品中间体的生物合成。
近期论文
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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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