Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method. - Yuchen Sun; Xibing He; Tingjun Hou; Lianjin Cai; Viet Hoang Man; Junmei Wang (J. Comput. Chem., 2023)

Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2. - Viet Hoang Man; Xibing He; Fengyang Han; Lianjin Cai; Luxuan Wang; Taoyu Niu; Jingchen Zhai; Beihong Ji; Jie Gao; Junmei Wang (J. Chem. Inf. Model., 2023)

Emerging Opportunities of Using Large Language Models for Translation Between Drug Molecules and Indications. - David Oniani; Jordan Hilsman; Chengxi Zang; Junmei Wang; Lianjin Cai; Jan Zawala; Yanshan Wang (CoRR, 2024)

NNKcat: deep neural network to predict catalytic constants (Kcat) by integrating protein sequence and substrate structure with enhanced data imbalance handling. - Jingchen Zhai; Xiguang Qi; Lianjin Cai; Yue Liu; Haocheng Tang; Lei Xie; Junmei Wang (Briefings Bioinform., 2025)