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, 2021 (June) - 2025 (July)
Associate Professor: Indian Institute of Technology Delhi, 2025 (July) - present
Research group website: Click here
Group activity: Click here
RESEARCH
- Development of advanced simulation methods - Enhanced Sampling (ES) and Machine Learning (ML)
- Machine Learning Interatomic Potentials (MLIPs) for materials
- ML applications in Chemistry - GNN and LLMs
- Multiscale Modeling of nano-bio systems
- Modeling of Atomically Precise Metal Nanoclusters - self-assembly, catalysis, and bio-interactions
BIOGRAPHY
Tarak Karmakar is currently an Associate 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
- Member of American Chemical Society
- Editorial Board Member in Scientific Reports (Nature Portfolio) journal, 2025
- Early career board member in J. Chem. Info. Mod. (American Chemical Society) journal, 2023
- Early Career Researcher Prize from Molecular Physics, 2022
SELECTED PUBLICATIONS
- Modelling Enzyme-like Catalytic Reaction on Ligand-protected Metal Nanoclusters, Vikas Tiwari and Tarak Karmakar*, Chem. Sci., 2025
- Locality Sensitive Hashing-based Dataset Reduction for Deep Potential Training, Anmol, Anuj Kumar Sirohi, Neha, Jayadeva, Sandeep Kumar, and Tarak Karmakar* J. Chem. Theory Comput, 2025
- Atomistic Details of Nanocluster Formation from Machine-Learned Potential-based Simulations, Vikas Tiwari and Tarak Karmakar*, Nano Lett., 2025 link
- Unveiling Interactions of Peptide-bound Monolayer Protected Metal Nanocluster with Lipid Bilayer, Soumya Mondal and Tarak Karmakar*, J. Phys. Chem. Lett., 2025 link
- Enhanced Sampling Simulations of RNA-peptide Binding using Deep Learning Collective Variables, Nisha Kumari, Sonam Dhull, and Tarak Karmakar* J. Chem. Inf. Model., 2025, link