Why does beta-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies. - Zhili Zuo; Chen Gang; Hanjun Zou; Puah Chum Mok; Weiliang Zhu; Kaixian Chen; Hualiang Jiang (Comput. Biol. Chem., 2007)

Calculations of the Free Energy of Interaction of the c-Fos-c-Jun Coiled Coil: Effects of the Solvation Model and the Inclusion of Polarization Effects. - Zhili Zuo; Neha Gandhi; Ricardo L. Mancera (J. Chem. Inf. Model., 2010)

Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors. - Shuqun Zhang; Zichun Lin; Yinglan Pu; Yunqin Zhang; Li Zhang; Zhili Zuo (Comput. Biol. Chem., 2017)

Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1. - Yaping Li; Jiale Peng; Yeheng Zhou; Penghua Li; Yingying Li; Xingyong Liu; Abu Nasar Siddique; Li Zhang; Zhili Zuo (Comput. Biol. Chem., 2018)

Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluation. - Yaping Li; Yinglan Pu; Hui Liu; Li Zhang; Xingyong Liu; Yan Li; Zhili Zuo (J. Comput. Aided Mol. Des., 2018)

Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study. - Yingying Li; Jiale Peng; Penghua Li; Haibo Du; Yaping Li; Xingyong Liu; Li Zhang; Liang-Liang Wang; Zhili Zuo (Comput. Biol. Chem., 2019)

Homology modeling and 3D-QSAR study of benzhydrylpiperazine δ opioid receptor agonists. - Chenling Pan; Hao Meng; Shuqun Zhang; Zhili Zuo; Yuehai Shen; Liangliang Wang; Kwen-Jen Chang (Comput. Biol. Chem., 2019)

Discovery of novel indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors by virtual screening. - Yeheng Zhou; Jiale Peng; Penghua Li; Haibo Du; Yaping Li; Yingying Li; Li Zhang; Wei Sun; Xingyong Liu; Zhili Zuo (Comput. Biol. Chem., 2019)

Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches. - Shuxiang Li; Shuqun Zhang; Dingyuan Chen; Xuan Jiang; Bin Liu; Hongbin Zhang; Munikishore Rachakunta; Zhili Zuo (Comput. Biol. Chem., 2020)

Landslide susceptibility assessment using weights-of-evidence model and cluster analysis along the highways in the Hubei section of the Three Gorges Reservoir Area. - Linfei Chen; Haixiang Guo; Peisong Gong; Yuying Yang; Zhili Zuo; Mingyun Gu (Comput. Geosci., 2021)