Welcome to Computational Chemistry & Biophysics Group @  IISER Pune

About us

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.

Ph. D. positions are available for students motivated to do computational research in chemical and biological physics.






* Single water entropy

* Protein DNA intercalation

* Origin of internal friction

* DNA Drug Recrossing

* Origin of azeotrope mixture

* Drug Design

* Conformation change in prior protein

* Bending Mechanism of organic crystals

* Curvature of Biological Macro molecules

* DNA conformation using Machine learning

RESEARCH highlights

Dynamical Recrossing in the Intercalation Process of the Anticancer Agent Proflavine into DNA   

jp9b08470_0010 (1).gif