Multi-scale modeling of complex chemical systems has become crucial for understanding several aspects  of chemistry today. State of art simulation methods have proven to be critical in providing molecular-level insights into biological processes at a level of resolution inaccessible to most experimental techniques. Our group is involved in building a framework for such hierarchical multi-scale models. In particular, we are developing and applying coarse-grain models to drive the understanding of several cellular membrane related phenomenon at biologically-relevant times-scales. The main question we address is "What drives and regulates protein localization/association and membrane topography and can these self-assembled systems be modulated with synthetic mimetics?" Have a look at our research page to know further.

Research Interest:

  • Membrane Biophysics
  • Theoretical and Computational Chemistry
  • Structural Biology


  • Multi-scale simulations
  • Mathematical models
  • Coarse-grain models

Professional Experience

  • 2011-Current- Scientist Fellow (Ramalingaswamy Fellow), National Chemical Laboratory, Pune, India
  • 2006-2011 Post Doctoral Research Fellow (with Prof. Dr. Siewert Jan Marrink, University of Groningen, Netherlands)
  • 2001-2005 Ph.D Research (with Prof. Dr. Jeremy C. Smith, University of Heidelberg, Germany )

Selected Publications

  • X Prasanna, A. Chattopadhyay, D Sengupta@, Cholesterol Modulates the Dimer Interface of the B2-Adrenergic Receptor via Cholesterol Occupancy Sites, Biophys. J., In Press
  • X Prasanna, P J Praveen, D Sengupta@, 2013, Sequence dependent lipid-mediated effects modulate the dimerization of ErbB2 and its associative mutants, Phys. Chem. Chem. Phys., 15 (43), 19031-19041
  • D Sengupta@ and A Chattopadhyay, 2012, Identification of Cholesterol Binding Sites in the Serotonin1A Receptor, J. Phys. Chem. B, 116, 12991-12996
  • D Sengupta@, 2012,  Cholesterol Modulates the Structure, Binding Modes and Energetics of Caveolin-Membrane Interactions, J. Phys. Chem. B, 116, 14556-14564
  • D Sengupta@, S J Marrink, 2010, Lipid Mediated Interaction tune the interaction of Glycophorin A helices in Membranes, Phys. Chem. Chem. Phys. 12, 12987-12996
  • D Sengupta, H Leontiadou, A Mark, S J Marrink, 2008, Toroidal Pores Formed by Antimicrobial Peptides Show Signi cant Disorder, BBA Biomembranes, 1778, 2308-2317
  • D Sengupta, R Behera, JC Smith and GM Ullmann, 2005, The -Helix Dipole – Screened Out?, Structure, 13, 849-855