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Research activities

Large scale computer simulation studies of complex systems:

  • Biomolecular hydration

  • Protein folding-unfolding phenomena (role of water)

  • Protein-ligand complexes

  • Cyclodextrin-guest interactions

  • Surfactant aggregation in solution and at interfaces

  • Phospholipid membranes

  • Membrane proteins

  • DNA-lipid complexes (application to gene therapy)

  • DNA condensation

  • Development of simulation & analysis codes


Ethanol in dimyristoylphosphatidylcholine (DMPC) membrane


Monolayer of dodecyl di-oxyethylene glycol (C12E2) surfactant adsorbed at air/water interface

Native state of 36-residue 'Chicken villin headpiece subdomain' or HP-36
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