I started my research carrier by employing various quantum chemical methods on small to medium size molecules. This has given me a very strong hold in applying theoretical methods and had given a complete understanding of rigorous quantum mechanical methods which is helpful to understand the drawbacks of approximate methods like molecular mechanics methods. I worked for the human aromatase project to predict the protein-ligand interactions using docking protocols (AUTODOCK, GOLD, AFFINITY (Insight-II module)) and applying molecular dynamics simulations to study the conformational changes in the protein (J. Comp. Aided Mol. Design 2006, 19, 857-870).

          Biological macromolecules, such as proteins and nucleic acids, are the basic building blocks of life. Their dynamic motions and interactions are essential for all biological processes, including respiration, digestion and muscle motion. The dynamics and interactions of biomolecules need to be understood in order to solve many important problems in key technologies such as pharmaceutics, polymer science and nanotechnology. Currently, experiments cannot resolve structural detail without significantly influencing the dynamics. Computer simulations, on the other hand, can only reproduce short-lived motions due to the computational effort. I would like to pursue my post doctoral career in computational biology. My future interest is applying molecular dynamics simulations in any of the following areas, protein aggregation, protein-folding, reaction mechanism in proteins and protein-RNA interactions.