Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics by Xin Zhou, Mingsong Shi, Xin Wang, Dingguo Xu, Dingguo Xu

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GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1) by Mingsong Shi, Dingguo Xu, Jun Zeng

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A Ti-MOF Decorated With a Pt Nanoparticle Cocatalyst for Efficient Photocatalytic H2 Evolution: A Theoretical Study by Yeshuang Zhong, Ruihan Wang, Xin Wang, Zhien Lin, Gang Jiang, Mingli Yang, Mingli Yang, Dingguo Xu, Dingguo Xu

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Advances in data‐assisted high‐throughput computations for material design by Dingguo Xu, Qiao Zhang, Xiangyu Huo, Yitong Wang, Mingli Yang

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Comparison of biotransformation mechanisms of 2, 4, 6-trinitrotoluene and its hydride-Meisenheimer metabolite by the old yellow enzyme family of flavoproteins by Tong Wei, Zhilin Yang, Mi Zhou, DingguoXu, Yang Zhou

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Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods by Mingsong Shi, Yan Zhou, Haoche Wei, Xinyu Zhang, Meng Du, Yanting Zhou, Yuan Yin, Xinghui Li, Xinyi Tang, Liang Sun, Dingguo Xu, Dingguo Xu, Xiaoan Li

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Dasatinib–SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations by Mingsong Shi, Lun Wang, Penghui Li, Jiang Liu, Lijuan Chen, Dingguo Xu

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Purification and biochemical characterization of FrsA protein from Vibrio vulnificus as an esterase. by Xiaoqin Wang, Zhi-Min Li, Qingyue Li, Mingsong Shi, Lingling Bao, Dingguo Xu, Zhimin Li

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Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell by Junxian Chen, Junxian Chen, Qingyu Liu, Hao Li, Zhigang Zhao, Zhiyun Lu, Yan Huang, Dingguo Xu

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Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (SIK2) multi-state binding with bosutinib by Mingsong Shi, Lun Wang, Kongjun Liu, Yong Chen, Mengshi Hu, Linyu Yang, Jun He, Lijuan Chen, Dingguo Xu

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Mussel-inspired nanozyme catalyzed conductive and self-setting hydrogel for adhesive and antibacterial bioelectronics by Zhanrong Jia, Xuanhan Lv, Yue Hou, Kefeng Wang, Fuzeng Ren, Dingguo Xu, Qun Wang, Kelong Fan, Chaoming Xie, Xiong Lu

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Corrigendum to “Mussel-inspired nanozyme catalyzed conductive and self-setting hydrogel for adhesive and antibacterial bioelectronics” [Bioact. Mater. 6 (2021) 2676–2687 / 452]... by Zhanrong Jia, Xuanhan Lv, Yue Hou, Kefeng Wang, Fuzeng Ren, Dingguo Xu, Qun Wang, Kelong Fan, Chaoming Xie, Xiong Lu

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Ambient hydrogenation of solid aromatics enabled by a high entropy alloy nanocatalyst by Zekun Jing, Yakun Guo, Qi Wang, Xinrong Yan, Guozong Yue, Zhendong Li, Hanwen Liu, Ruixuan Qin, Changyin Zhong, Mingzhen Li, Dingguo Xu, Yunxi Yao, Yonggang Yao, Maobing Shuai

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