Structure, stability, interactions and functional mechanisms of protein enzymes

Understanding of the structure, interactions and functional mechanisms of protein enzymes in disease causing species provide clues towards planning drug design. On the other hand, a molecular level understanding of protein stability and functioning, and its dependence on sequences, helps in the design of robust customized enzymes for biotechnological applications. The larger question is to understand the processes of folding and unfolding of proteins, based on variations in sequences and (simulated) experimental conditions.

• Molecular modeling and docking studies of thioredoxin glutathione reductase from S. mansoni to understand its function, to identify its ligand binding site and to design drugs targeted at this receptor
• Exploring the effects of mutations on the stability and activity of lipases using molecular dynamics simulation studies.
• Unfolding proteins (medium sized) under different denaturing conditions using molecular dynamics simulation studies to sample different conformational minima accessible to each protein