Research

Bioinformatics, Computational Structural Biology, and Systems Biology

The lab focuses on molecular dynamics simulation of proteins and their interacting molecules. We have shown structural information about drug-protein complexes fundamental for drug discovery via virtual screening and how it guides the optimization of the pharmacological properties of these molecules. Lately, we have started working on systems biology where we aim to integrate the action of regulatory circuits, cross-talk between pathways, and the non-linear kinetics of biochemical processes through mathematical models. The current thrust is to explore the possibility of network-based drug design and how rationalized therapies may benefit from Systems Biology