Overview

The bulk of my research concentrates on the development and application of new computational methods that increase our understanding of chemical systems. The complexity of biology makes it a fertile ground for the application of these computer algorithms. In particular, computer simulations of important class of molecules that underpin the structure and behavior of living organisms, are of strong interest. The analysis of these simulations provide insights that guide the rational design of new drugs to combat existing diseases more effectively.

Research Interests: Methodologies

• Methodologies for free energy calculations and sampling of biomolecular systems
• Solvation models and force fields for classical simulations
• Coarse-grain and multi-scale simulation methodologies
• Quantum mechanical methodologies to model reactivity in the condensed phase

Research Interests: Applications

• Protein - ligand interactions
• Computer aided drug design
• Biological membranes and their interactions with drugs and other biomolecules
• Mechanisms of organic and enzymatic reactions