Chemical and Biological Sciences

• 2009-2012: Postdoctoral research associate in the group of Prof. Arieh Warshel (Nobel laureate in Chemistry, 2013), University of Southern California, USA
• 2012-2017: Ramanujan Fellow in the Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune
• 2017-2018: Reader-F, School of Chemical Sciences, NISER Bhubaneswar
• May 2018 - May 2021: Assistant Professor, SNBNCBS, Kolkata
• June 2021 - May 2025: Associate Professor, SNBNCBS, Kolkata
• June 2025 - till date: Professor, SNBNCBS, Kolkata

• B.Sc. (Hons. in Chemistry), 2002 : Presidency College, Kolkata (Univ. of Calcutta)
• M.S. (by research), 2005 : Division of Chemical Sciences, Indian Institute of Science, Bangalore
• Ph.D., 2010 : Indian Institute of Science, Bangalore (Supervisor: Prof. Biman Bagchi)

• Theoretical and Computational (Bio)Physical Chemistry.
• Multi-scale modelling and computer simulations of complex systems
• Statistical Mechanics of Chemical and Biological Systems
• Rare event simulations and free energy calculations

Group website: teamsuman.org

Full publication list: [Google Scholar]

Representative recent publications:

• Phosphorylation induces altered protonation states and allosterically regulates Rac1–RhoGDI complex, K. Sinha, A. Kumawat, H. Jang, R. Nussinov*, and S. Chakrabarty*, Protein Science 35, e70413 (2026).
• PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories, D. Maity, S. Shahid, and S. Chakrabarty*, J. Chem. Theory Comput. 21, 11377 (2025).
• IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder, D. Maity, and S. Chakrabarty*, J. Chem. Theory Comput. 21, 1916 (2025).
• Leveraging Bidirectional Nature of Allostery To Inhibit Protein-Protein Interactions (PPIs): A Case Study of PCSK9-LDLR Interaction, K. Sinha, I. Basu, Z. Shah, S. Shah, and S. Chakrabarty*, J. Chem. Inf. Model. 64, 3923, (2024).
• Molecular mechanism of regulation of RhoA GTPase by phosphorylation of RhoGDI, K. Sinha, A. Kumawat, H. Jang, R. Nussinov* and S. Chakrabarty*, Biophys. J. 123, 57 (2024).
• Molecular Thermodynamic Origin of Substrate Promiscuity in the Enzyme Laccase: Toward a Broad-Spectrum Degrader of Dye Effluents, S. Mitra, A. Sil, R. Biswas* and S. Chakrabarty*, J. Phys. Chem. Lett. 14, 1892 (2023).

We develop new computational methods and software for acceleration of rare events and computing free energy landscape and kinetics of (bio)molecular processes.

These open source codes are available here: https://www.teamsuman.org/softwares

• Chemical Research Society of India (CRSI) Bronze medal Award for the year 2025
• Dr. APJ Abdul Kalam HPC Award 2025 in the category “Researcher - R&D in HPC Applicationsâ€� awarded by Hewlett Packard Enterprise (HPE)
• Ramanujan Fellowship (2013-2018), DST, India