Complex biophysical processes such as protein folding and molecular recognition underlie the function of all biological systems. Although the function of these systems is generally understood, insights into the microscopic origins of this behavior are still lacking. The challenge of understanding and predicting the macroscopic behavior of complex biological systems on the basis of the atomic and molecular level interactions is what motivates our research.Studies in our group aim to explore the links between protein sequence, structure, conformational dynamics and molecular recognition to identify the interactions responsible for defined biological (mis)functions. These objectives are pursued through a combination of existing and newly developed computational and theoretical techniques. Insights gained from these studies are used to define new principles for rational protein-design, drug-design and drug-screening. The strength of our research relies on the integration of new computational methodologies with collaborative experimental approaches to provide valuable mechanistic interpretations and validations at the molecular level of the theoretical predictions.Our research work is thus undertaken in the areas of protein structure modeling and dynamics, structural biology and proteomics, ligand-protein docking, drug design and screening, and chemical genomics.