Theoretical and Computational Biophysical Chemistry

We are primarily interested in understanding chemical and biological phenomena from the first principle. The problems we investigate are interdisciplinary in nature, so are the tools used. We develop and use a variety of computer simulation techniques and apply to chemical and biological problems.

 Currently we are pursuing the following problems:
  • Development of enhanced monte carlo simulation techniques to explore the energy landscape of water clusters and biomolecules.
  • Understanding reaction mechanism of beta-lactamase enzyme.
  • Understanding the properties of long DNAs using coarse grained models.
  • Enhanced computer simulation methods for protein folding.