Computational Chemistry, Materials & Biology (CCMB)
RESEARCH INTERESTS
Molecular Dynamics & Enhanced Sampling Simulations
Machine Learning (Artificial Intelligence in Chemistry)
Development of advanced simulations methods
Applications in biophysics, soft-matter, and nano-bio systems
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.
News
Recent works:
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)
Visible Light-Promoted Regioselective Benzannulation of Vinyl Sulfoxonium Ylides with Ynoates, Daksh Davas, Dinesh Kumar Gopalakrishnan, Sandeep Kumar, Anmol Anmol, Tarak Karmakar*, Janakiram Vaitla*, JACS Au, 2024 (link)
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)
Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters, Vikas Tiwari, and Tarak Karmakar*, J. Phys. Chem. Lett., 2023 (link)
Non-Equilibrium Modelling of Concentration-Driven processes with Constant Chemical Potential Molecular Dynamics Simulations, Tarak Karmakar*, Aron Finney, Matteo Salvalaglio*, Ozgur Yazaydin, Claudio Perego*, Acc. Chem. Res. 2023 (link)
A few simulations movies...
Nano-bio-medicine
Solution Crystallization
Phase Transitions
Biomolecular Simulations