Research Interests:
Theoretical approaches to the "Protein Folding" problem:
Calculations of free energy differences through the use of statistical perturbation theory in Monte Carlo and molecular dynamics simulations of peptides.
Molecular dynamics simulations of thermally induced unfolding of proteins in solution.
Effects of chaotropic agents (urea, guanidinium chloride) on the structure of proteins and their unfolding pathway.
Study of mechanisms of enzymatic reactions at the atomic level through statistical mechanics simulations.
Computational methods to study Protein-Ligand Binding and their application to drug design. Protein mutations that confer drug resistance.
Development of Methods and Force Field Parameters for the accurate simulations of organic molecules and biopolymers in Solution.