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, offer 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

• Machine Learning and Method development