Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs von Li, Zhe, Li, Xin, Huang, Yi-You, Wu, Yaoxing, Liu, Runduo, Zhou, Lingli, Lin, Yuxi, Wu, Deyan, Zhang, Lei, Liu, Hao, Xu, Ximing, Yu, Kunqian, Zhang, Yuxia, Cui, Jun, Zhan, Chang-Guo, Wang, Xin, Luo, Hai-Bin

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Cryo-EM structure of small-molecule agonist bound delta opioid receptor-Gi complex enables discovery of biased compound von Cheng, Lin, Miao, Zhuang, Liu, Sicen, Li, Zhe, Fu, Hong, Xu, Chanjuan, Hu, Shilong, Zhao, Chang, Liu, Yuxuan, Zhao, Tiantian, Liu, Wencheng, Wang, Heli, Liu, Runduo, Yan, Wei, Tang, Xiangdong, Liu, Jianfeng, Shao, Zhenhua, Ke, Bowen

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Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19 von Li, Zhe, Wu, Chengkun, Li, Yishui, Liu, Runduo, Lu, Kai, Wang, Ruibo, Liu, Jie, Gong, Chunye, Yang, Canqun, Wang, Xin, Zhan, Chang-Guo, Luo, Hai-Bin

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Free energy perturbation (FEP)-guided scaffold hopping von Wu, Deyan, Zheng, Xuehua, Liu, Runduo, Li, Zhe, Jiang, Zan, Zhou, Qian, Huang, Yue, Wu, Xu-Nian, Zhang, Chen, Huang, Yi-You, Luo, Hai-Bin

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Characterization of magnetorheological fluids based on capillary magneto-rheometer von Wen, Mingfu, Du, Yueqian, Liu, Runduo, Li, Zeqin, Rao, Longshi, Xiao, Hongwei, Ouyang, Yi, Niu, Xiaodong

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Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED‑E Function von Liu, Runduo, Li, Wenchao, Yao, Yufen, Wu, Yinuo, Luo, Hai-Bin, Li, Zhe

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Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations von Yao, Yufen, Liu, Runduo, Li, Wenchao, Huang, Wanyi, Lai, Yijun, Luo, Hai-Bin, Li, Zhe

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An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations von Li, Yishui, Liu, Runduo, Liu, Jie, Luo, Haibin, Wu, Chengkun, Li, Zhe

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Design of a selective and water-soluble fluorescent probe targeting Tau fibrils for intracellular and in vivo imaging von Ji, Liang, Zhou, Xinguang, Liu, Runduo, Wang, Liming, Hu, Yuanyuan, Gu, Jinyu, Li, Zhe, Li, Chenglin, Huang, Tonghui, Yu, Yanyan

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REPLY TO BEHNAM AND KLEIN: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main protease von Li, Zhe, Liu, Runduo, Zhan, Chang-Guo, Wang, Xin, Luo, Hai-Bin

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REPLY TO MA AND WANG: Reliability of various in vitro activity assays on SARS-CoV-2 main protease inhibitors von Li, Zhe, Lin, Yuxi, Huang, Yi-You, Liu, Runduo, Zhan, Chang-Guo, Wang, Xin, Luo, Hai-Bin

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Computer simulation and design of DNA-nanoprobe for fluorescence imaging DNA repair enzyme in living cells von Tian, Cheng, Liang, Guangzhong, Wang, Chunyi, He, Ruikai, Ning, Keni, Li, Zhe, Liu, Runduo, Ma, Yan, Guan, Shixia, Deng, Jiewei, Zhai, Junqiu

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3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation von Xu, Chao, Liu, Runduo, Huang, Shuheng, Li, Wenchao, Li, Zhe, Luo, Hai-Bin

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REPLY TO MA AND WANG: Reliability of various in vitro activity assays on SARS-CoV-2main protease inhibitors von Li, Zhe, Lin, Yuxi, Huang, Yi-You, Liu, Runduo, Zhan, Chang-Guo, Wang, Xin, Luo, Hai-Bin

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Discovery of highly potent phosphodiesterase-1 inhibitors by a combined-structure free energy perturbation approach von Li, Zhe, Jiang, Mei-Yan, Liu, Runduo, Wang, Quan, Zhou, Qian, Huang, Yi-You, Wu, Yinuo, Zhan, Chang-Guo, Luo, Hai-Bin

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Discovery of Highly Specific Catalytic-Site-Targeting Fluorescent Probes for Detecting Lysosomal PDE10A in Living Cells von Gao, Yuqi, Huang, Ju, Zhou, Qian, Liu, Runduo, Zhang, Sirui, Zhang, Chen, Huang, Yi-You, Li, Zhe, Huang, Ling, Wu, Deyan, Wu, Yinuo, Xiao, Lehui, Guo, Lei, Luo, Hai-Bin

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Cryo-EM structure of small-molecule agonist bound delta opioid receptor-G i complex enables discovery of biased compound von Cheng, Lin, Miao, Zhuang, Liu, Sicen, Li, Zhe, Fu, Hong, Xu, Chanjuan, Hu, Shilong, Zhao, Chang, Liu, Yuxuan, Zhao, Tiantian, Liu, Wencheng, Wang, Heli, Liu, Runduo, Yan, Wei, Tang, Xiangdong, Liu, Jianfeng, Shao, Zhenhua, Ke, Bowen

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CFD study on the structural parameter optimization of an airflow control valve with considering energy saving and linearized characteristic von Runduo Liu, Mingfu Wen

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Input and structure files for the convergence-adaptive roundtrip method von Zhe, Li, Yufen, Yao, Runduo, Liu

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Time pin type sprinkling irrigation machine automated control device von LIU RUNDUO

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