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
2024
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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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Amal successfully defended his Ph.D. thesis
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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
2023
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Amal's work published in ACS Applied Bio Materials:
"Targeting RdRp of SARS-CoV-2 with De Novo
Molecule Generation"
https://doi.org/10.1021/acsabm.3c00339
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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).
https://doi.org/10.1039/D3SC01071F
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Sreyas was awarded the "Best MS Thesis Award" in Chemistry.
2022
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Abhijit succesfully defended his PhD thesis
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Amal is nominated as principal candidate for Fulbright-Nehru Doctoral fellowship award 2022 -2023
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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)
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