We aim to understand how molecules come together on their own and how factors such as solvent and side-chain substituents of supramolecule influence this process through molecular dynamics simulations. Additionally, we generate force field parameters for these molecules as necessary. Our research in this field often involves collaboration with Dr. Venkata Rao Kotagiri, an experimentalist at the Indian Institute of Technology Hyderabad.

Our research is mainly centred on a fundamental understanding of the structure, dynamics and chemical reactions at the catalytic and environmental interfaces using state-of-the-art simulation techniques. We employ molecular dynamics and free energy simulations to study these properties. 

More details to follow... 

More details to follow...