Theoretical/Computational Biophysics & Chemistry

The research program in our group covers a broad range of topics in the area of theoretical/computational chemistry and biophysics. The common objective underlying these research directions is to develop effective theoretical and computational models for complex molecular processes so as to gain new physical insights into the mechanism at a quantitative level.

Currently, specific problems of interest include proton pumping in biomolecules, energy and signal transduction in “bimolecular machines”, biomembrane remodeling, binding specificity of transition metal ions to proteins, catalytic promiscuity and specificity, solid/liquid interfaces, and a few other topics through collaboration. To tackle these challenging problems, developing new theoretical/computational tools is an essential component of our research.