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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Structure and mechanism of the essential two-component signal-transduction system WalKR in Staphylococcus aureus von Ji, Quanjiang, Chen, Peter J., Qin, Guangrong, Deng, Xin, Hao, Ziyang, Wawrzak, Zdzislaw, Yeo, Won-Sik, Quang, Jenny Winjing, Cho, Hoonsik, Luo, Guan-Zheng, Weng, Xiaocheng, You, Qiancheng, Luan, Chi-Hao, Yang, Xiaojing, Bae, Taeok, Yu, Kunqian, Jiang, Hualiang, He, Chuan

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Predicting protein-protein interactions based only on sequences information von Shen, Juwen, Zhang, Jian, Luo, Xiaomin, Zhu, Weiliang, Yu, Kunqian, Chen, Kaixian, Li, Yixue, Jiang, Hualiang

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In silico Exploration of Inhibition Mechanism of Lianhua Qingwen Formula (LQF) Interaction on SARS-CoV-2 Mpro von Xue, Xiaolong, Wang, Xin, Ye, Chenghao, Gao, Meina, Li, Peng, Yu, Kunqian, Chen, Guanghui

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AI‐Powered Mining of Highly Customized and Superior ESIPT‐Based Fluorescent Probes von Huang, Wenzhi, Huang, Shuai, Fang, Yanpeng, Zhu, Tianyu, Chu, Feiyi, Liu, Qianhui, Yu, Kunqian, Chen, Fei, Dong, Jie, Zeng, Wenbin

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Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding von Wu, Yan, Qin, Guangrong, Gao, Feng, Liu, Yue, Vavricka, Christopher J., Qi, Jianxun, Jiang, Hualiang, Yu, Kunqian, Gao, George F.

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Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study von Gao, Meina, Li, Hui, Ye, Chenghao, Chen, Kaixian, Jiang, Hualiang, Yu, Kunqian

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Rational Design of Organelle-Targeted Fluorescent Probes: Insights from Artificial Intelligence von Dong, Jie, Qian, Jie, Yu, Kunqian, Huang, Shuai, Cheng, Xiang, Chen, Fei, Jiang, Hualiang, Zeng, Wenbin

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Biochemical Studies and Molecular Dynamic Simulations Reveal the Molecular Basis of Conformational Changes in DNA Methyltransferase‑1 von Ye, Fei, Kong, Xiangqian, Zhang, Hao, Liu, Yan, Shao, Zhiyuan, Jin, Jia, Cai, Yi, Zhang, Rukang, Li, Linjuan, Zhang, Yang W, Liu, Yu-Chih, Zhang, Chenhua, Xie, Wenbing, Yu, Kunqian, Ding, Hong, Zhao, Kehao, Chen, Shijie, Jiang, Hualiang, Baylin, Stephen B, Luo, Cheng

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Molecular Modeling of the 3D Structure of 5‑HT1AR: Discovery of Novel 5‑HT1AR Agonists via Dynamic Pharmacophore-Based Virtual Screening von Xu, Lili, Zhou, Shanglin, Yu, Kunqian, Gao, Bo, Jiang, Hualiang, Zhen, Xuechu, Fu, Wei

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Exploring the RING-catalyzed ubiquitin transfer mechanism by MD and QM/MM calculations von Zhen, Yunmei, Qin, Guangrong, Luo, Cheng, Jiang, Hualiang, Yu, Kunqian, Chen, Guanghui

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Applying high-performance computing in drug discovery and molecular simulation von Liu, Tingting, Lu, Dong, Zhang, Hao, Zheng, Mingyue, Yang, Huaiyu, Xu, Yechun, Luo, Cheng, Zhu, Weiliang, Yu, Kunqian, Jiang, Hualiang

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Targeting the Small- and Intermediate-Conductance Ca2+-Activated Potassium Channels: The Drug-Binding Pocket at the Channel/Calmodulin Interface von Cui, Meng, Qin, Guangrong, Yu, Kunqian, Bowers, M. Scott, Zhang, Miao

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Retraction Note: Structure and mechanism of the essential two-component signal-transduction system WalKR in Staphylococcus aureus von Ji, Quanjiang, Chen, Peter J., Qin, Guangrong, Deng, Xin, Hao, Ziyang, Wawrzak, Zdzislaw, Yeo, Won-sik, Quang, Jenny Winjing, Cho, Hoonsik, Luo, Guan-Zheng, Weng, Xiaocheng, You, Qiancheng, Luan, Chi-Hao, Yang, Xiaojing, Bae, Taeok, Yu, Kunqian, Jiang, Hualiang, He, Chuan

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Integrated computational approaches for advancing antimicrobial peptide development von Fang, Yanpeng, Ma, Yeshuo, Yu, Kunqian, Dong, Jie, Zeng, Wenbin

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Mechanism of unusual AQP6 activation by mercury binding to a pore-external residue C155 von Ma, Shaojie, Xie, Huayong, Yu, Kunqian, Yang, Jun

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Insights into Optical Probes Based on Aggregation‐Induced Emission: from Restriction of Intramolecular Motions to Dark State von Huang, Shuai, Ding, Jipeng, Bi, Anyao, Yu, Kunqian, Zeng, Wenbin

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Molecular simulation studies of the interactions between the human/pangolin/cat/bat ACE2 and the receptor binding domain of the SARS-CoV-2 spike protein von Ma, Shaojie, Li, Hui, Yang, Jun, Yu, Kunqian

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Controlling ESIPT-based AIE effects for designing optical materials with single-component white-light emission von Huang, Shuai, Feng, Bin, Cheng, Xiang, Huang, Xueyan, Ding, Jipeng, Yu, Kunqian, Dong, Jie, Zeng, Wenbin

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Molecular docking-based computational platform for high-throughput virtual screening von Zhang, Baohua, Li, Hui, Yu, Kunqian, Jin, Zhong

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