A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1. - Kongkai Zhu; Junyan Lu; Zhongjie Liang; Xiangqian Kong; Fei Ye; Lu Jin; Heji Geng; Yong Chen; Mingyue Zheng; Hualiang Jiang; Jun-Qian Li; Cheng Luo (J. Comput. Aided Mol. Des., 2013)

Identification of Novel Disruptor of Telomeric Silencing 1-like (DOT1L) Inhibitors through Structure-Based Virtual Screening and Biological Assays. - Shijie Chen; Linjuan Li; Yantao Chen; Junchi Hu; Jingqiu Liu; Yu-Chih Liu; Rongfeng Liu; Yuanyuan Zhang; Fanwang Meng; Kongkai Zhu; Junyan Lu; Mingyue Zheng; et al. (J. Chem. Inf. Model., 2016)

Discovery of new multifunctional selective acetylcholinesterase inhibitors: structure-based virtual screening and biological evaluation. - Cheng-Shi Jiang; Yong-Xi Ge; Zhi-Qiang Cheng; Jia-Li Song; Yin-Yin Wang; Kongkai Zhu; Hua Zhang (J. Comput. Aided Mol. Des., 2019)

Rational Design, synthesis and biological evaluation of novel triazole derivatives as potent and selective PRMT5 inhibitors with antitumor activity. - Kongkai Zhu; Jingwei Shao; Hongrui Tao; Xue Yan; Cheng Luo; Hua Zhang; Wenhu Duan (J. Comput. Aided Mol. Des., 2019)

LigDockTailor: Ligand-specific docking tool matching using multidimensional descriptors. - Kai Zhang; Yunmei Zhu; Wei Zhang; Yanghan Sun; Ziheng Zhang; Yueyang Wang; Yixian Tan; Linyu Yu; Sirui Chen; Shiyong Ma; Kongkai Zhu; Bowen Ke; et al. (Comput. Biol. Chem., 2025)