Research Overview

Our group focuses on computational biology approaches to understand the structure, dynamics and functional correlations of macro-molecules and their complexes, with special emphasis on proteins. We study biological phenomena such as allostery and characterize protein-protein, protein-nucleic acid interactions at atomistic details, by coupling molecular dynamics simulations with network theory. Further, we translate the non-covalent interactions of protein side-chains as Protein Side-chain Networks (PScN) to investigate global properties such as long distance communication and the local structural details like regions of plasticity in protein structures. In these studies, methods are being developed to incorporate the geometry and details of chemistry of interacting residues. Such networks are investigated to gain insights into a variety of challenging problems including allostery, protein folding and model validation. Some of the concepts, algorithms, systems investigated and web-tools developed can be found in the reference. (Bhattacharyya M, Ghosh S, Vishveshwara S. (2016) Protein Structure and Function: Looking through the Network of Side-Chain Interactions. Curr Protein Pept Sci.;17(1):4-25)