Welcome to Computational Chemistry & Biophysics Group @  IISER Pune

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

About us



  • Sreyas's work Published in Angewandte Chemie   Electrostatically Directed Long-Range Self-Assembly of Nucleotides with Cationic Nanoparticles to Form Multifunctional Bioplasmonic Networks                                                              https://doi.org/10.1002/anie.202203924                                                                                        

  • Abhijit succesfully defended his PhD thesis                        

  • Amal is nominated as principal candidate for Fulbright-Nehru  Doctoral fellowship award 2022 -2023                                                                                                                                                         

  • Reman's paper got accepted at JPCB                                 “Molecular mechanism of Dual Intercalation in Sac7d-DNA Complexation” (in press)                                                   

  • Our collaborative work got accepted  in  the Organic and Biomolecular Chemistry journal                      “Bis(cholyl)-based chloride channels with oxalamide and hydrazide selectivity filters” (in press)                               https://doi.org/10.1039/D1OB02028E                                                                                                                                          

  • 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) 






* 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 Efforts at IISER Pune against COVID-19

Our work on COVID-19 

Atomistic de-novo inhibitor generation guided drug repurposing for SARS-CoV-2 spike protein with free energy validation by well-tempered metadynamics


RESEARCH highlights

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

jp9b08470_0010 (1).gif