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)

Building a Kokumi Database and Machine Learning-Based Prediction: A Systematic Computational Study on Kokumi Analysis. - Yi He; Kaifeng Liu; Xiangyu Yu; Hengzheng Yang; Weiwei Han (J. Chem. Inf. Model., 2024)

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)

Large Language Models as Tools for Molecular Toxicity Prediction: AI Insights into Cardiotoxicity. - Hengzheng Yang; Jian Xiu; Weiqi Yan 004; Kaifeng Liu; Huizi Cui; Zhibang Wang; Qizheng He; Yilin Gao; Weiwei Han (J. Chem. Inf. Model., 2025)