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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

RECENT

   2026​​​​​​​

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  • Hridya's collaborative work published in PNAS: "A pothole-filling strategy for selective targeting of rCUG-repeats associated with myotonic dystrophy type 1": https://doi.org/10.1073/pnas.2507065123

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  • Ashish's work on "Spatially Resolved Single-Water Entropy around Amino Acids and Its Link to Hydropathy" published in JPCB:

       https://doi.org/10.1021/acs.jpcb.5c07015

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   2025

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  • Our latest publication in Chemical Science: "Water Entropy at the Threonine-rich Surface of Antifreeze and Ice-nucleating Proteins: Small Changes make Big Difference"

       https://doi.org/10.1039/D4SC08383K

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    2024

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  • Prathith's  work on "AlphaMut: A Deep Reinforcement Learning Model to Suggest Helix-Disrupting Mutations. "  published in JCTC special issue:

       https://doi.org/10.1021/acs.jctc.4c01387

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  • Bikirna and Hridya's work on using Memory effects to explain Internal Friction is published in JPCB:

       https://doi.org/10.1021/acs.jpcb.4c05394

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

        https://doi.org/10.1039/D4CP01451K

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

       https://doi.org/10.1039/D3DD00194F

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RESEARCH INTERESTS

* Single water entropy

* Protein DNA intercalation

* Origin of internal friction

* DNA Drug Recrossing

* Origin of azeotrope mixture

* Drug Design

* Conformation change in prion 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

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RESEARCH highlights

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

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