Professor Jiali Gao

CSENG Chemistry
College of Science & Engineering
Twin Cities
Project Title: 
Molecular Dynamics Simulation of Chemical and Biochemical Processes

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. 

  • Dynamics and mechanism of enzymatic reactions: This project involves molecular dynamics simulations of enzymatic reactions including the decarboxylation reactions of isoorotate and other biological decarboxylation and carboxylation processes, several proton-coupled electron transfer reactions, including ribonucleotide reductase, photosystem II, and NADH oxidases. These studies will provide a deeper understanding of the reaction mechanism and the origin of catalysis. 
  • Development of the multistate density function theory (MSDFT): This project will investigate a group of photoreceptor proteins, including ultraviolet-8 activated dimer dissociation of UVR8, cryptochromes, and LHCII. MSDFT has been developed to study photochemical and photophysical processes in proteins. These methods go beyond the current combined QM/MM and Kohn-Sham density functional theory.
  • Simulation and modeling of vibrational Stoke shifts of probe molecules in proteins: This project is aimed at developing a simulation system to understand the electrostatic environment inside of an enzyme's active site.
  • Solvent effects on chemical reactions and interactions in condensed phases: This project focuses on development of novel computational techniques including MSDFT and transition density functionals as well as applications to modeling solvent effects on decarboxylation reactions and the choice of geometrical and energy-gap solvent reaction coordinates in potential of mean force calculations.

Project Investigators

Professor Jiali Gao
Christian Hettich
David Kemper
Chenyu Liu
Bach Nguyen
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