Computational Biophysics

The Bhattacharya research group is primarily engaged in the investigation of protein dynamics and mechanisms with applications to disease, intrinsic immunity, HIV therapeutics and enzymatic catalysis. The second thrust area of our research is the bottom-up modelling to unravel the long-timescale dynamics of proteins using theoretical and  computational methods, primarily relying on molecular dynamics simulations.  

Some of the milestones in our journey 

• Uncertainty quantification of Markov state models and quantification of Validity time of MSMs

• Adaptive state-constrained MD

• Time-dependent Markov state models

• Local Structure and Dynamics Approach to quantify disorder in proteins