Department of Chemistry
Indian Institute of Technology Delhi

Computational Microscopy of Cosolvent and Solvation Effects on Biomacromolecular Stability

Dr. Divya Nayar
Centre for Computational and Data Sciences (CCDS), IIT Kharagpur, Email:

Date: Dec 17th 2018 (Monday)
Time: 4:00 PM
Venue: Committee Room, Chemistry Department, 6th Floor

The cellular environment comprises of water, small osmolytes (or cosolvents) and large macromolecular crowding solutes that are known to affect biomolecular stability and biochemical processes. The underlying molecular mechanisms and associated solvation effects are, however, not well-understood. Molecular simulations act as a computational microscope for deriving a molecular-level understanding of biomolecular and macromolecular processes in silico. One of the interesting problems in biophysical sciences has been to understand how cosolvents modulate the hydrophobic effect, regulating the protein folding process and water solubility of macromolecules. To explore this, we use solvation theories such as of Kirkwood-Buff theory and Widom potential distribution theorem and propose a new molecular mechanism by which urea stabilizes and destabilzes polyacrylamides in aqueous solutions. This talk will discuss the proposed entropic osmolyte stabilizing mechanism and the associated thermodynamic driving forces. The implications have been critical in understanding the experimentally observed enhanced protein stabilization at low urea concentrations as well as the existence of compact states in the urea-denatured ensembles of proteins. The other interesting area has been to understand how certain intrinsically disordered proteins (IDPs) tend to aggregate to cause Parkinson's or Alzheimer's disease. This talk will highlight how simulations can quantitatively predict the intrinsic conformational preferences and key interactions within alpha-synuclein protein that lead to aggregation, providing insights into the plausible molecular mechanisms. An overview will be provided on how molecular simulations combined with thermodynamic solvation theories can be used as an efficient tool to obtain a microscopic understanding of the cutting-edge problems in biological sciences.

All are cordially invited to attend.
Convener (Seminars)