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    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




  • Amal's work on beta-catenin published in PCCP: Unraveling the folding-assisted unbinding mechanism of TCF with its binding partner ß-catenin.



  • Amal successfully defended his Ph.D. thesis

  • SPOTLIGHT: Sreyas's work on combining Reinforcement Learning with Physics based de novo Drug Design  accepted in Digital Discovery.


  • Amal's work published in ACS Applied Bio Materials:

      "Targeting RdRp of SARS-CoV-2 with De Novo 

       Molecule Generation"


  • Our Collaborative work accepted in Chemical Science:

      "Engineered vitamin E-tethered non-immunogenic facial           lipopeptide for developing improved siRNA based      

      combination therapy against metastatic breast cancer."

      Chemical Science (accepted).


  • Sreyas was awarded the "Best MS Thesis Award" in Chemistry.


  • Abhijit succesfully defended his PhD thesis                        

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

  • 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

Potential nanotherapy for metastatic triple-negative breast cancer.
Our collaborative work featured on Nature India Research Highlights

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