Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays. - Huizhen Ge; Longfei Mao; Jie Zhao; Yuwei Wang 008; Danfeng Shi; Xing Yang; Xiaorui Wang; Huanxiang Liu; Xiaojun Yao (J. Comput. Aided Mol. Des., 2021)

Application of Coarse-Grained (CG) Models to Explore Conformational Pathway of Large-Scale Protein Machines. - Danfeng Shi; Ke An; Honghui Zhang; Peiyi Xu; Chen Bai (Entropy, 2022)

Molecular Mechanisms Underlying the Loop-Closing Dynamics of β-1,4 Galactosyltransferase 1. - Jiaqi Tian; Wen-Juan Jia 002; Haibin Dong; Xialin Luo; Lei Gong; Yanxin Ren; Lin Zhong; Jianxun Wang 009; Danfeng Shi (J. Chem. Inf. Model., 2025)