Tarak Karmakar




Tarak Karmakar



Assistant Professor


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


Group Webpage



Research Interests


Our research is 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 advanced 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.
1) Molecular Dynamics & Enhanced Sampling Simulations
2) Machine Learning (Artificial Intelligence in Chemistry)
3) Development of advanced simulations methods
4) Applications in biophysics, soft-matter, and nano-bio systems


Selected Publications


  1. Liquid-Liquid Critical Point in Phosphorus, Mayi Yang, Tarak Karmakar, and Michele Parrinello, arXiv, 2021.
  2. Collective Variables for the Study of Crystallization, Tarak Karmakar, Michele Invernizzi, Valerio Rizzi, Michele Parrinello, Mol. Phys., 2021.
  3. Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations, Narjes Ansari, Tarak Karmakar, and Michele Parrinello, J. Chem. Theory Comput., 2020, 16, 8, 5279-5286.
  4. Molecular Dynamic Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Tarak Karmakar, Pablo M Piaggi, Michele Parrinello, J. Chem. Theory Comput., 2019, 15 (12), 6923-6930, 2019.
  5. A Cannibalistic Approach to Grand Canonical Crystal Growth, Tarak Karmakar, Pablo M Piaggi, Claudio Perego, Michele Parrinello, J. Chem. Theory Comput., 2018, 14(5), 2678-2683.