Theme of research at Computational Biology Group

Integrative modeling of macromolecular complexes

Integrative modeling entails using computational methods to combine data from multiple different biophysical experiments such as Cryo- Electron Microscopy, X-ray crystallography, NMR, etc. in order to study the structure and dynamics of biological macromolecules. Although applicable to any biological system, currently we are using integrative modeling to explore the structure and dynamics of macromolecular complexes involved in regulation of mammalian circadian clock.

Analysis of Biological Networks

Representing three-dimensional structure of proteins as networks provides simple but powerful way of analyzing protein structure and function. We have previously used this formalism to study functional differences in proteins associated with small or negligible structural changes. We are currently using this method to understand the dynamics of proteins and how the network architecture evolves with conformational changes in proteins.

Dynamics driven drug discovery

The role of protein dynamics in drug discovery is being increasingly explored. We are interested in studying the dynamics of drug targets using computational methods such as molecular dynamics simulations and structural modeling to explore the transient or cryptic novel binding pockets.

Modeling and conformational analysis of disordered regions

Despite being crucial to several cellular functions, intrinsically disordered regions of the proteins form some of the toughest entities to explore the conformation and dynamics, both experimentally as well as computationally. Using some of the recent advances in computational modeling of such regions we are exploring the role of disordered regions in clock proteins and their role in regulation of circadian rhythms.