Just an additional hydrogen bond can dramatically reduce the catalytic activity of Bacillus subtilis lipase A I12T mutant: An integration of computational modeling and experimental analysis. - Zhong Ni; Rongzhong Jin; Huayou Chen; Xianfu Lin (Comput. Biol. Medicine, 2013)

QM/MM-PB/SA scoring of the interaction strength between Akt kinase and apigenin analogues. - Jian Lu; Zhuyi Zhang; Zhong Ni; Haijun Shen; Zhigang Tu 002; Hanqing Liu; Rongzhu Lu (Comput. Biol. Chem., 2014)

Molecular dynamics simulations reveal the allosteric effect of F1174C resistance mutation to ceritinib in ALK-associated lung cancer. - Zhong Ni; Xiting Wang; Tianchen Zhang; Rongzhong Jin (Comput. Biol. Chem., 2016)

Facilitating the drug repurposing with iC/E strategy: A practice on novel nNOS inhibitor discovery. - Zhaoyang Hu; Qingsen Liu; Zhong Ni (J. Bioinform. Comput. Biol., 2023)