Born: Bankura, West Bengal, India
Education: Bankura Christian College (BSc), IIT Kharagpur (MSc)
Ph.D.: JNCASR, Bangalore (2011-2016, with Prof. Sundaram Balasubramanian)
Post Doctoral Fellow: ETH Zurich and USI, Lugano, Switzerland (2017-2020, with Prof. Michele Parrinello)
Post Doctoral Fellow: Italian Institute of Technology, Genova, Italy (2020-2021 with Prof. Michele Parrinello)
Assistant Professor: Indian Institute of Technology Delhi, June 2021-present
Research group website: https://sites.google.com/view/tarakkchem/
RESEARCH
My areas of research are mostly interdisciplinary at the interfaces of chemistry, materials, and biology. A major portion of the work is focused on the development of advanced simulation methods and their applications in the study of complex chemical and biological systems and processes. We apply enhanced sampling methods accompanied by machine learning techniques to investigate enzymes relevant to human disease and those of industrial importance. The other projects involve investigating pharmaceutical crystallization, separation, and transport across bio-membranes and porous materials.
BIOGRAPHY
Tarak Karmakar is an assistant professor in the Department of Chemistry at the Indian Institute of Technology, Delhi. Before joining IIT Delhi, he was a postdoctoral fellow in the group of Prof. Michele Parrinello at ETH Zurich, USI Lugano, Switzerland, and IIT Genova, Italy from 2017 to 2021 (June). During his stay in Europe, he worked on the development and applications of advanced simulation and machine learning methods to study important physicochemical processes such as modelling phase transitions of materials and solution crystallization of active pharmaceuticals. He obtained his Ph. D. degree from Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India in the year 2016. His graduate research was focused on understanding conformational dynamics and ligand binding/unbinding mechanisms of enzyme drug targets using molecular dynamics simulations and enhanced simulation methods.
Awards, honors, and fellowships:
- Teaching Excellence Award from Indian Institute of Technology, Delhi 2023-2024
- Associate of the Indian Academy of Sciences, 2023
- Member of Society for Materials Chemistry (SMC), BARC, Mumbai, India
- Early career board member in J. Chem. Info. Mod. (American Chemical Society) journal, 2023
- Early Career Researcher Prize from Molecular Physics, 2022
SELECTED PUBLICATIONS
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Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potentials-based Enhanced Sampling Simulations, Anmol and Tarak Karmakar*, J. Phys. Chem. Lett. 2024 (link)
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Electrostatic-Driven Self-Assembly of Janus-like Monolayer-Protected Metal Nanoclusters, Anushna Bhattacharyya, Vikas Tiwari, and Tarak Karmakar* J. Phys. Chem. Lett. 2024, 15, 3, 687–692 (link)
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Graph Neural Networks for Predicting Solubility in Diverse Solvents using MolMerger incorporating Solute-solvent Interactions, Vansh Ramani and Tarak Karmakar*, J. Chem. Theory Comput., 2024 (link)
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Molecular Dynamics Study on Ion-mediated Self-assembly of Monolayer-protected Nanoclusters, Vikas Tiwari, Anushna Bhattacharyya, and Tarak Karmakar*, Nanoscale, 2024 (link)
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Stereoselective gem-Difunctionalization of Diazo Compounds with Vinyl Sulfoxonium Ylides and Thiols via Metalloradical Catalysis, Srashti Bhardwaj, Dinesh Kumar Gopalakrishnan, Shalu Deshwal, Raju Sen, Vikas Tiwari, Tarak Karmakar*, and Janakiram Vaitla*, ACS Catalysis 2024 (link)