College of Science & Engineering
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.
- Molecular dynamics simulations of enzymatic reactions both in the ground and excited states, including the decarboxylation reaction of isooratate by isooratate decarboxylase, the demethylation reactions catalyzed by a FAD-dependent enzyme , several proton-coupled electron transfer processes, including ribonucleotide reductase, in photosystem II, and aldehyde oxidases. A major effort will be devoted to the study of photochemical and photophysical processes in receptor proteins that regulates a wide range of biological processes.
- Development of methods and applications of the MSDFT method; the group made significant progress in this area in 2019. MSDFT is designed and developed for the study of excited energy transfer in photosynthetic systems and proton-coupled electron transfer reactions in proteins and in metalloenzymes. The method is developed in this group, and it represents a step forward beyond the current Kohn-Sham density functional theory. Combined QM/MM approaches have been and will be continuously a major theme in biological applications.
- Developing a simulation system to understand the electrostatic environment inside of an enzyme's active site. It could potentially provide a deeper understanding of the origin of enzyme catalysis, especially the importance of electrostatic interactions in the active site.
- Development of novel computational techniques including mixed molecular orbital and valence bond (MOVB) and MSDFT as well as applications to modeling solvent effects on chemical reactions.