Computational    Biophysics  Lab

We perform research at the interface of chemistry, biology and physics using high-performance computing clusters. Molecular dynamics simulations is a useful tool to obtain microscopic insights through an all-atom picture of the system and examine the structural and dynamics changes which are difficult to obtain or inaccessible in experiments, especially with change in physical conditions. Theoretical efforts in our group are directed towards understanding biomolecular recognition in biologically relevant systems which are involved in neurodegenerative or chronic diseases with a view to design/engineer antagonists to target specific protein-receptor interactions. The evolution of organisms by mutations to overcome inhibition on pathway transfer is also our area of interest. Assessing the effect of mutations on free energy landscapes of peptides and understanding of correlated protein-water dynamics in biomolecules is also central to the group. We also aim at understanding complex interplay of interactions in plant cell walls which affect the mechanical and structural properties of plant biomass and how biogenic impurities poison the catalyst surface in heterogeneous catalysis. We design alternate bimetallic surface to address the challenges in heterogeneous catalysis. 

        Our passion for excellence has driven us from the beginning, and continues to drive us into the future.