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

  • V. Tammara, R. Angrover, D. Sirur And A. Das, Flagellar motor protein-targeted search for the druggable site of Helicobacter pylori, Physical Chemistry Chemical Physics., , (2024), DOI:10.1039/D3CP05024F.
  • V. Tammara And A. Das, The Molecular Mechanism of PSM-Alpha3 Aggregation: A New View, The Journal of Physical Chemistry B., 127, 8317 - 8330 (2023), DOI:
  • R. Ghosh, S. Ghosh And A. Das, Understanding the mechanism of amylin aggregation: From identifying crucial segments to tracing dominant sequential events to modeling potential aggregation suppressors, BBA - Proteins and Proteomics., 1871, 140866 (2023), DOI:
  • H Bhagavatula, A Sarkar, B Santra And A Das, Scan-Find-Scan-Model: Discrete Site-Targeted Suppressor Design Strategy for Amyloid-beta, ACS Chemical Neuroscience., 13, 2191 - 2208 (2022), DOI:
  • V. Tammara And A Das, Governing dynamics and preferential binding of the AXH domain influence the aggregation pathway of Ataxin-1, Proteins: Structure, Function, and Bioinformatics., 1, 1 - 15 (2022), DOI:

Research Interest

  • Theory AND Computational Science
  • Biophysical Science

Contact Details

Physical and Materials Chemistry Division 
Office: Room SR-02, MSM Building
CSIR - National Chemical Laboratory 
Dr. Homi Bhabha Road 
Pune 411008, Maharashtra, India 
Ph: +91-20-2590-2093