
ARNAB MUKHERJEE LAB
Indian Institute of Science education & Research, 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





