Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors. - Beilei Lei; Juan Du 003; Shuyan Li; Huanxiang Liu; Yueying Ren; Xiaojun Yao (J. Comput. Aided Mol. Des., 2008)

Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors. - Juan Du 003; Lili Xi; Beilei Lei; Jing Lu; Jiazhong Li; Huanxiang Liu; Xiaojun Yao (J. Comput. Chem., 2010)

A combined molecular modeling study on gelatinases and their potent inhibitors. - Lili Xi; Juan Du 003; Shuyan Li; Jiazhong Li; Huanxiang Liu; Xiaojun Yao (J. Comput. Chem., 2010)

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation. - Juan Du 003; Huijun Sun; Lili Xi; Jiazhong Li; Ying Yang; Huanxiang Liu; Xiaojun Yao (J. Comput. Chem., 2011)

Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways. - Juan Du 003; Lin Liu; Li Zhong Guo; Xiaojun Yao; Jian Ming Yang (J. Comput. Aided Mol. Des., 2017)

Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics simulation. - Mengqi Cui; Kun Zhang; Ruihan Wu; Juan Du 003 (J. Comput. Aided Mol. Des., 2022)

The binding pattern of ferric iron and iron-binding protein in Botrytis cinerea. - Ruihan Wu; Donglin Xie; Juan Du 003 (Comput. Biol. Medicine, 2024)