Atanu Das

Atanu Das

Physical and Materials Chemistry Division

About Me

A Computational Chemist, experienced in probing and providing structural and dynamical insights into the fundamental processes in biology using atomistic molecular modeling and simulations. Contributed to the several areas of Biophysical Chemistry and Structural Biology, e.g. protein folding, misfolding and aggregation; protein denaturation under various perturbing conditions; protein folding rate prediction and characterisation of protein unfolded ensemble; single molecule dynamics and mechanical properties of single protein molecules. Recently worked on intrinsically disordered proteins - a fast emerging area of protein structure-function-dynamics characterisation. Currently working on - identification of misfolding-prone epitopes, prediction of clinical observables of neurodegenerative diseases, characterisation of conformation landscape of oligomers, identification of aggregation kinetics, and rational designing of conjugate peptide-based drugs. 

Professional Experience

2013-2018 Postdoctoral Fellow The University of Texas at Austin (Advisor: Prof. Dmitrii E. Makarov)

2010-2013 Postdoctoral Fellow The University of British Columbia (Advisor: Dr. Steven S. Plotkin)

2005-2010 Ph. D.  University of Calcutta (Advisor: Prof. Chaitali Mukhopadhyay)


Selected Publications

  • A Das And DE Makarov, Dynamics of Disordered Proteins under Confinement: Memory Effects and Internal Friction, The Journal of Physical Chemistry B., 122, 9049 - 9060 (2018), DOI:https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b06112.
  • A Das And DE Makarov, Effect of Mutation on an Aggregation-Prone Segment of p53: From Monomer to Dimer to Multimer, The Journal of Physical Chemistry B., 120, 11665 - 11673 (2016), DOI:https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b07457.
  • A Das And SS Plotkin, SOD1 exhibits allosteric frustration to facilitate metal binding affinity, Proceedings of the National Academy of Sciences of the United States of America., 110, 3871 - 3876 (2013), DOI:https://www.pnas.org/content/110/10/3871.short.
  • A Das And SS Plotkin, Mechanical probes of SOD1 predict systematic trends in metal and dimer affinity of ALS-associated mutants, Journal of Molecular Biology., 425, 850 - 874 (2013), DOI:https://www.sciencedirect.com/science/article/pii/S0022283612009709.
  • A Das And C Mukhopadhyay, Urea-mediated protein denaturation: a consensus view, The Journal of Physical Chemistry B., 113, 12816 - 12824 (2009), DOI:https://pubs.acs.org/doi/abs/10.1021/jp906350s.

Research Interest

  • Theory AND Computational Science
  • Biophysical Science

Contact Details

Physical and Materials Chemistry Division 
Office: Room 297, Main Building
CSIR - National Chemical Laboratory 
Dr. Homi Bhabha Road 
Pune 411008, Maharashtra, India 
Ph: +91-20-2590-2093
E-mail: as.das@ncl.res.in