Neelanjana Sengupta

Neelanjana Sengupta

Physical and Materials Chemistry Division

About Me

Our group uses theory and computational tools to probe intrinsic biomolecular structure and dynamics, and their behavior on nano-interfaces. We are particularly interested in protein folding, misfolding and amyloidogenesis, which is linked to a variety of "protein aggregation disorders" such as Alzheimer's, Parkinson's and Huntington's dieases. We attempt to modulate the thermodynamics and kinetics of their aggregation pathways with suitable nanomaterials; this may have deep relevance in the search of novel therapeutics. We are also interested in fluid behavior within nano-channels, as well as the coupling of solvent behavior to biomolecular dynamics.

Professional Experience

  • 2015: Raman Research Fellowship at Univ. of Cambridge (with Prof. David Wales)
  • 2008- Current- Scientist, National Chemical Laboratory, Pune, India
  • 2008: Ph.D, Dept. of Chemistry, Univ. of California, Irvine (With Prof. Doug Tobias)

Selected Publications

  • Asis K. Jana, Mrityunjay Tiwari, Kumar Vanka And Neelanjana Sengupta*, Unraveling origins of the heterogeneous curvature dependence of polypeptide interactions with carbon nanostructures, Phys. Chem. Chem. Phys., 18, 5910 - 5924 (2016), DOI:10.1039/C5CP04675K.
    (Highlighted as inside front cover; image prepared by Turbasu Sengupta) pdf
  • Prathit Chatterjee And Neelanjana Sengupta*, Signatures of protein thermal denaturation and local hydrophobicity in domain specific hydration behavior: a comparative molecular dynamics study, Molecular BioSystems., , (2016), DOI:10.1039/C6MB00017G.
  • Sneha Menon And Neelanjana Sengupta*, Perturbations in inter-domain associations may trigger onset of pathogenic transformations in PrPC: insights from atomistic simulations, Molecular BioSystems., 11, 1443 - 1453 (2015), DOI:10.1039/C4MB00689E.
  • Asis K. Jana And Neelanjana Sengupta*, Aß Self-Association and Adsorption on a Hydrophobic Nanosurface: Competitive Effects and the Detection of Small Oligomers via Electrical Response, Soft Matter., 11(2), 269 - 279 (2015), DOI:10.1039/C4SM01845A.
  • Jaya C Jose, Prabir Khatua, Nupur Bansal, Neelanjana Sengupta* And Sanjoy Bandyopadhyay*, Microscopic Hydration Properties of the Aß1-42 Peptide Monomer and the Globular Protein Ubiquitin: A Comparative Molecular Dynamics Study, J. Phys. Chem. B., 118(40), 11591 - 11604 (2014).
  • Jaya C. Jose, Prathit Chatterjee And Neelanjana Sengupta*, Cross Dimerization of Amyloid-ß and aSynuclein Proteins in Aqueous Environment: a Molecular Dynamics Simulations Study, PLOS ONE., 9(9), e106883 (2014).
  • Sneha B. Bansode, Asis K. Jana, Kedar B. Batkulwar, Shrikant D. Warkad, Rakesh S. Joshi, Neelanjana Sengupta* And Mahesh J. Kulkarni*, Molecular Investigations of Protriptyline as a Multi- Target Directed Ligand in Alzheimer’s Disease, PLOS ONE., 9(8), e105196 (2014).
  • Prathit Chatterjee, Sayan Bagchi* And Neelanjana Sengupta*, The Non-Uniform Early Structural Response of Globular Proteins to Cold Denaturing Conditions: a Case Study with Yfh1, J. Chem. Phys., 141, 205103 (2014).
  • Asis K. Jana, Jaya C. Jose And Neelanjana Sengupta*, Critical roles of key domains in complete adsorption of Abeta peptide on single-walled carbon nanotubes: insights with point mutations and MD simulations, Phys. Chem. Chem. Phys., 15, 837 - 844 (2013).
  • Jaya C. Jose And Neelanjana Sengupta*, Molecular dynamics simulation studies of the structural response of an isolated Amyloid beta (1–42) monomer localized in the vicinity of the hydrophilic TiO2 surface, Euro. Biophys. J., 42, 487 - 494 (2013).
  • Asis K. Jana And Neelanjana Sengupta*, Surface induced collapse of Abeta 1-42 with the F19A replacement following adsorption on a single walled carbon nanotube, Biophys. Chem., 184, 108 - 115 (2013).
  • Asis K. Jana And Neelanjana Sengupta*, Adsorption Mechanism and Collapse Propensities of the Full-Length, Monomeric Amyloid beta (1-42) on the Surface of a Single-Walled Carbon Nanotube: A Molecular Dynamics Simulation Study, Biophysical J., 102, 1889 - 1896 (2012).
  • Prathit Chatterjee And Neelanjana Sengupta*, Effect of the A30P mutation on the structural dynamics of micelle-bound alphaSynuclein released in water: a molecular dynamics study, Euro. Biophys. J., 41, 483 - 48 (2012).

Research Interest

  • Structural Biology
  • Biomolecular Chemistry
  • Physical Chemistry
  • Materials Chemistry including Nanomaterials
  • Theory AND Computational Science

Contact Details

Dr. Neelanjana Sengupta

Office: Room 1726, Upper Floor, CMC Building
Dr. Homi Bhabha Road
Pune 411008, India
Phone +91 20 2590 2087
Fax +91 20 2590 2636