QuanPol: A full spectrum and seamless QM/MM program. - Nandun M. Thellamurege; Dejun Si; Fengchao Cui; Hongbo Zhu; Rui Lai; Hui Li 059 (J. Comput. Chem., 2013)

Catalytic Mechanism of Amyloid-β Peptide Degradation by Insulin Degrading Enzyme: Insights from Quantum Mechanics and Molecular Mechanics Style Møller-Plesset Second Order Perturbation Theory Calculation. - Rui Lai; Wei-Jen Tang; Hui Li 059 (J. Chem. Inf. Model., 2018)

Mechanism of Ampicillin Hydrolysis by New Delhi Metallo-β-Lactamase 1: Insight From QM/MM MP2 Calculation. - Rui Lai; Hui Li 059 (J. Comput. Chem., 2025)