1. Rui Lai*, Guohui Li, Qiang Cui*. Flexibility of Binding Site is Essential to the Ca2+ Selectivity in EF-Hand Calcium-Binding Proteins. Journal of the American Chemical Society, 2024, 146, 11, 7628–7639.
2. Rui Lai and Qiang Cui*. How to Stabilize Carbenes in Enzyme Active Sites without Metal Ions. Journal of the American Chemical Society, 2022, 144, 45, 20739-20751.
3. Rui Lai and Qiang Cui*. What Does the Bronsted Slope Measure in the Phosphoryl Transfer Transition State? ACS Catalysis, 2020, 10, 23, 13932−13945.
4. Rui Lai* and Hui Li*. Deacetylation Mechanism of Histone Deacetylase 8: Insights from QM/MM MP2 Calculation. Physical Chemistry Chemical Physics, 2025, 27, 7120-7138.
5. Rui Lai, Eric D. Dodds and Hui Li*. Molecular dynamics simulation of ion mobility in gases, Journal of Chemical Physics, 2018, 148, 064109.