Using Gaussian accelerated molecular dynamics combined with Markov state models to explore the mechanism of action of new oral inhibitors on Complex I. - Fangfang Guo; Hengzheng Yang; Shihong Li; Yongxin Jiang; Xue Bai; Chengxiang Hu; Wannan Li; Weiwei Han (Comput. Biol. Medicine, 2024)

Molecular insights into chronic atrophic gastritis treatment: Coptis chinensis Franch studied via network pharmacology, molecular dynamics simulation and experimental analysis. - Chengxiang Hu; Fuyan Cao; Yongxin Jiang; Kaifeng Liu; Tao Li; Yin Gao; Wannan Li; Weiwei Han (Comput. Biol. Medicine, 2024)

VmmScore: An umami peptide prediction and receptor matching program based on a deep learning approach. - Minghao Liu; Jiuliang Yang; Yi He; Fuyan Cao; Wannan Li; Weiwei Han (Comput. Biol. Medicine, 2024)

Exploring the anti-gout potential of sunflower receptacles alkaloids: A computational and pharmacological analysis. - Kaiyu Wang; Huizi Cui; Kaifeng Liu; Qizheng He; Xueqi Fu; Wannan Li; Weiwei Han (Comput. Biol. Medicine, 2024)

Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations. - Minghao Liu; Kaiyu Wang; Yan Zhang; Xue Zhou; Wannan Li; Weiwei Han (J. Chem. Inf. Model., 2025)

Exploring Hidden Dangers: Predicting Mycotoxin-like Toxicity and Mapping Toxicological Networks in Hepatocellular Carcinoma. - Jian Xiu; Hengzheng Yang; Xiaoli Shen; Yuenan Xing; Wannan Li; Weiwei Han (J. Chem. Inf. Model., 2025)