Professor Jiali Gao

The Gao group is continuing their investigations in several areas, listed below. The group's approach is based on statistical mechanical Monte Carlo and molecular dynamics simulations, making use of combined quantum mechanical and molecular mechanical (QM/MM) potentials. 

• Development of the multistate density function theory (MSDFT)
• Dynamics and mechanism of enzymatic reactions
• Solvent effects on chemical reactions and interactions in condensed phases
• Simulation and modeling of vibrational Stoke shifts of probe molecules in proteins