Biological complexities originate at the molecular level and manifest upwards at the genetic, composite, structural and functional levels. The key goal of our research is to use physics-based methods to understand, probe and predict underlying hierarchical connections from a ‘bottoms up’ approach. The power of modern day computers is harnessed to investigate the structure, dynamics and thermodynamics of biomolecular systems in their closest native milieu, as well as under perturbing conditions. Advanced, state-of-the-art molecular dynamics methods, combined with tools based on the principles of equilibrium and non-equilibrium statistical mechanics, offers us powerful ‘computational microscopes’ to investigate a variety of problems that include:

  • Protein folding and thermal stability

  • Amyloidogenic pathways and molecular origin of neurodegenerative diseases

  • Solvent influence on biomolecular dynamics

  • Membrane-protein interactions

  • Protein-nucleic acid interactions