Suman Chakrabarty

About

Suman Chakrabarty is a theoretical chemist by training, and working in the general area of computational molecular biophysics. His research focuses on development and application of novel computational methodologies to address challenging problems of biological relevance. A few specific topics of interest are enzyme catalysis, coupling of chemical/mechanical/electrostatic energies in bio-machinery, free energy calculation, multi-scale modelling etc.

Employment

• S N Bose National Centre for Basic Sciences Professor
  2018 - Present
• National Institute of Science Education and Research Reader F
  2017 - 2018
• National Chemical Laboratory CSIR Ramanujan Fellow
  2012 - 2017
• University of Southern California Postdoctoral Researcher
  2009 - 2012

Education

• Indian Institute of Science PhD
  2002 - 2009

Projects & Funding

Projects & funding information is unavailable.

Publications (88)

• Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations
  2026 DOI: 10.26434/chemrxiv.15005553/v1
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• Mechanistic Role of Different Functional Groups in Inhibiting Tryptophan Self-Assembly: Comparison between Aromatic and Nonaromatic Hydroxyl Moiety-Rich Chemical Compounds
  The Journal of Physical Chemistry B 2026 DOI: 10.1021/acs.jpcb.6c03238
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• Structural heterogeneity defines the allosteric landscape and conformational selection mechanism of the PDZ2 domain
  Physical Chemistry Chemical Physics 2026 DOI: 10.1039/D5CP04057D
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• Computational strategies for allosteric drug discovery: from cryptic pocket detection to rational design
  Chemical Communications 2026 DOI: 10.1039/D5CC06159H
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• CoWERA: A temporal coherence guided binless resampling algorithm for weighted-ensemble based estimation of rare-event kinetics
  The Journal of Chemical Physics 2026 DOI: 10.1063/5.0320586
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• Mapping Protein–Protein Interaction Hotspots and Unveiling a Cryptic Allosteric Pocket in PLK1 PBD via Mixed‐Solvent Molecular Dynamics
  ChemPhysChem 2026 DOI: 10.1002/cphc.202500907
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• Phosphorylation induces altered protonation states and allosterically regulates Rac1–RhoGDI complex
  Protein Science 2026 DOI: 10.1002/pro.70413
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• Harnessing Allostery to Modulate Protein–Protein Interactions: From Function to Therapeutic Innovations
  Journal of Molecular Biology 2025 DOI: 10.1016/j.jmb.2025.169382
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• WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
  The Journal of Chemical Physics 2025 DOI: 10.1063/5.0239713
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• IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder
  Journal of Chemical Theory and Computation 2025 DOI: 10.1021/acs.jctc.4c01298
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