- Title
- Associate Professor
- Division
- Physical Chemistry
- Specialties
- Theoretical and Computational Chemistry, Biomolecular Simulation
- Website
Contact Information
Email lairui@jlu.edu.cn
Office
Lab
Short Biography
Dr. Rui Lai obtained his B.S. degree from Jilin University in 2012 and Ph.D. degree from the University of Nebraska-Lincoln in 2018. He worked as a postdoctoral associate in the Department of Chemistry at Boston University from 2018 to 2022. After that, he joined Dalian Institute of Chemical Physics, CAS, as an research associate professor. In 2025, he joined Institute of Theoretical Chemistry and the State Key Laboratory of Supramolecular Structure and Materials in Jilin University, as an associate professor.
Research Interest
Dr. Rui Lai’s research focuses on the development and application of computational methods for the analysis of biomolecular functions and regulations, aiming to:
(1) Develop computational methods for solving chemical and biophysical problems, especially for those in the study of complex biomolecular systems.
(2) Understand the catalytic mechanism of enzymes, catalytic specificity and promiscuity, the selectivity of metal ions in proteins as well as key conformational and structural factors contributing to enzymatic reactivities by using state-of-the-art computational methods.
(3) Integrate a broad set of computational tools that include efficient QM/MM methods, MD simulations as well as machine learning algorithms/tools for rational enzyme design and protein structure predictions.
Publications
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.
