Professor Saraswathi Vishveshwara
Molecular Biophysics Unit
Indian Institute of Science
Bangalore, India

Friday, September 9, 2011
2:00 pm (CT)
144 Loomis, CPLC

Abstract

Macromolecules in living cells perform amazingly complicated functions in a precise and subtle manner. Insights into the functioning of biological macromolecules are obtained from multi-level computational approaches based on physical principles. For instance, electronic rearrangements at the co-valent level are effective in the enzymatic reactions. Non-covalent interactions are involved in the folding of proteins to their unique three- dimensional structures. The recognition of cognate substrates or inhibitors of enzymes depends not only on the geometry and the chemistry at the active-sites, but also on the subtle network of non-covalent connections responsible for the uniqueness of the protein structures. This is particularly true in cases where long distance communication (allosteric communication) is crucial for the functioning of proteins. This talk comprises a review of some of the approaches such as quantum chemistry, molecular simulations, and network concepts, with a few examples from our work over the years.