Welcome to our group

Theoretical/Computational Chemistry and Biophysical Chemistry


Research Interest

Our lab is doing research in the fields of theoretical/computational chemistry and biophysical chemistry. We are developing efficient computational methods and statistical mechanics tools to study the conformations of biological molecules in aqueous solutions, mechanisms of enzymatic reactions, and the solvation effects in chemical reactions. We are also developing enhanced sampling method in ab initio and path integral molecular dynamics. The lab is working on the simulation/theoretical studies of the following systems: (1) solvation effects in DNA and protein structure formation in aqueous solutions (2) protein/protein, protein/DNA, membrane/protein interactions (3) allosteric effects in DNA and proteins (4) dynamics and spectra calculations for aqueous solutions, solvation effects in chemical and enzymatic reactions (5) theory of self-assembly; structure and formation pathways of molecular clusters.

 

Copyright © The Gao Group. All rights reserved.