Welcome to Computational Chemistry & Biophysics Group @ IISER Pune
The overall theme of our research is to find cures for diseases. Employing molecular dynamics simulations combined with free energy techniques, we want to find new molecules that could bind to the receptors and have the ability to become a drug. Single water entropy comes handly in the quick selection of drug molecules that bind by replacing low-entropy water molecules. We are also working on de-novo receptor-based drug design methods and soon will combine with AI-based techniques to come up with interesting new drug molecules.
Amal's Paper Published in Chemical Science Apoptosis-inducing activity of a fluorescent barrel-rosette M+/Cl− channel† https://doi.org/10.1039/C9SC06520B
Hridya's Paper published in J. Phys. Chem. B Dynamical Recrossing in the Intercalation Process of the Anticancer Agent Proflavine into DNA https://pubs.acs.org/doi/10.1021/acs.jpcb.9b08470
Reman's Paper published in J. Phys. Chem. B Arresting an Unusual Amide Tautomer Using Divalent Cations https://pubs.acs.org/doi/10.1021/acs.jpcb.9b08463