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.



  • Akash & Uddipan joined the group

  • The first paper in machine learning from our group got published in the Cell Press journal Patterns                 “Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake” Patterns (in press) 

  • Our recent work on COVID-19  accepted in the Chemistry – An Asian Journal                                                    Atomistic de-novo inhibitor generation guided drug repurposing for SARS-CoV-2 spike protein with free energy validation by well-tempered metadynamics             https://doi.org/10.1002/asia.202100268                                                                                                         

  • Reman's paper accepted in J.Phys.Chem.B              Molecular Mechanism of Intercalation of SOX-4 Protein into DNA Inducing Bends and Kinks                                  https://doi.org/10.1021/acs.jpcb.0c11496                                                                          

  • Research Efforts at IISER Pune against COVID-19                                                                     




* 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   

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