Suman Chakrabarty

Suman Chakrabarty

Physical and Materials Chemistry Division

About Me

The broad area of our research is theoretical and computational physical chemistry, and computational molecular biophysics.

Basically we try to use knowledge of physics/chemistry, and tools of computers and mathematics to understand complex systems (chemical reactions to biomolecular functions). We try to use state-of-the-art computational modeling techniques, and wherever the existing methods are not sufficient we try to build our own.

With the increasing computational power along with ongoing rapid development of efficient multi-scale modeling methodologies, computational chemistry/biology has become an indispensable tool that can complement experimental studies. Computer experiments (in silico) can provide a unique molecular perspective, quantitative prediction, rapid screening and microscopic control that can be difficult to achieve otherwise.

For more details, you can visit: http://www.namusite.com

Professional Experience

  • 2012 - Current: Ramanujan Fellow, CSIR-National Chemical Laboratory, Pune, India
  • 2009 - 2012: Post Doctoral Research Fellow (with Prof. Arieh Warshel, University of Southern California, USA)
  • 2004 - 2009: Integrated Ph.D. Student (with Prof. Biman Bagchi, Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, India)

Selected Publications

  • Amit Kumawat, Suman Chakrabarty* And Kiran Kulkarni*, Nucleotide Dependent Switching in Rho GTPase: Conformational Heterogeneity and Competing Molecular Interactions, Scientific Reports., 7, 45829 (2017), DOI:10.1038/srep45829.
  • Neharika G. Chamachi And Suman Chakrabarty, Temperature-Induced Misfolding in Prion Protein: Evidence of Multiple Partially Disordered States Stabilized by Non-Native Hydrogen Bonds, Biochemistry., 56, 833 - 844 (2017), DOI:10.1021/acs.biochem.6b01042.
  • Somnath M. Kashid, Geun Young Jin, Suman Chakrabarty*, Yung Sam Kim* And Sayan Bagchi*, Two-Dimensional Infrared Spectroscopy Reveals Cosolvent-Composition-Dependent Crossover in Intermolecular Hydrogen-Bond Dynamics, J. Phys. Chem. Lett., 8, 1604 - 1609 (2017), DOI:10.1021/acs.jpclett.7b00270.
  • Samik Bose , Suman Chakrabarty* And Debashree Ghosh*, Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach, J. Phys. Chem. B., 121, 4790 - 4798 (2017), DOI:10.1021/acs.jpcb.7b02445.
  • Amit Kumawat And Suman Chakrabarty*, Hidden electrostatic basis of dynamic allostery in a PDZ domain, Proc. Nat. Acad. Sci. USA., (In press), (2017), DOI:10.1073/pnas.1705311114.
  • Pranab Deb, Tapas Haldar, Somnath M Kashid, Subhrashis Banerjee, Suman Chakrabarty* And Sayan Bagchi*, Correlating Nitrile IR Frequencies to Local Electrostatics Quantifies Noncovalent Interactions of Peptides and Proteins, Journal of Physical Chemistry B., 120, 4034 - 4046 (2016), DOI:10.1021/acs.jpcb.6b02732.
  • Neharika G. Chamachi And Suman Chakrabarty*, Replica Exchange Molecular Dynamics Study of Dimerization in Prion Protein: Multiple Modes of Interaction and Stabilization, J. Phys. Chem. B., 120, 7332 - 7345 (2016), DOI:10.1021/acs.jpcb.6b03690.
  • Vrushali R Hande And Suman Chakrabarty*, Exploration of the Presence of Bulk-like Water in AOT Reverse Micelles and Water-in-Oil Nanodroplets: Role of Charged Interface, Confinement Size and Water Properties, Physical Chemistry Chemical Physics., 18, 21767 - 21779 (2016), DOI:10.1039/C6CP04378J.
  • Soumen Das, Dharmendar Kumar Sharma, Suman Chakrabarty, Arindam Chowdhury And Sayam Sen Gupta, Bioactive Polymersomes Self-Assembled from Amphiphilic PPO-GlycoPolypeptides: Synthesis, Characterization, and Dual-Dye Encapsulation, Langmuir., 31, 3402 - 3412 (2015), DOI:10.1021/la503993e.
  • Vrushali Hande And Suman Chakrabarty*, Structural order of water molecules around hydrophobic solutes: Lengthscale dependence and solute-solvent coupling, J. Phys. Chem. B., 119, 11346 - 11357 (2015), DOI:10.1021/acs.jpcb.5b03449.
  • Ilsoo Kim, Suman Chakrabarty, Peter Brzezinski And Arieh Warshel, Modeling gating charge and voltage changes in response to charge separation in membrane proteins, Proc. Nat. Acad. Sci. USA., 111, 11353 - 11358 (2014), DOI:10.1073/pnas.1411573111.
  • S. Chakrabarty And A. Warshel, Capturing the energetics of water insertion in biological systems: The water flooding approach, PROTEINS: Structure, Function, and Bioinformatics., 81, 93 (2013), DOI:10.1002/prot.24165.
  • Nikolay V. Plotnikov, B. Ram Prasad, Suman Chakrabarty, Zhen T. Chu And Arieh Warshel, Quantifying the Mechanism of Phosphate Monoester Hydrolysis in Aqueous Solution by Evaluating the Relevant Ab Initio QM/MM Free-Energy Surfaces, J. Phys. Chem. B., 117, 12807 (2013), DOI:10.1021/jp4020146.
  • A. Dryga, S. Chakrabarty, S. Vicatos And A. Warshel, Realistic simulation of the activation of voltage gated ion channels, Proc. Natl. Acad. Sci. U.S.A., 109, 3335 (2012), DOI:10.1073/pnas.1121094109.
  • S. Chakrabarty, I. Namslauer, P. Brzezinski And A. Warshel, Exploration of the Cytochrome c Oxidase Pathway Puzzle and Examination of the Origin of Elusive Mutational Effects, Biochim. Biophys. Acta., 1807, 413 (2011), DOI:10.1016/j.bbabio.2011.01.004.
  • S. Chakrabarty And B. Bagchi, Self-Organization of n-Alkane Chains in Water: Length Dependent Crossover from Helix and Toroid to Molten Globule, J. Phys. Chem. B., 113, 8446 (2009), DOI:10.1021/jp9034387.

Research Interest

  • Biomolecular Chemistry
  • Physical Chemistry
  • Theory AND Computational Science
  • Structural phase transition
  • Biophysical Science

Contact Details

Dr. Suman Chakrabarty


Ramanujan Fellow
Physical Chemistry Division
National Chemical Laboratory
Dr. Homi Bhabha Road
Pune 411008, India
E-mail s.chakrabarty@ncl.res.in