Understanding Unfolded and Intrinsically Disordered Proteins Via Molecular Simulations

Intrinsically disordered proteins (IDPs) do not fold to a single three-dimensional structure under physiological conditions; however, still have biologically relevant functions in the cell. A significant fraction, more than 1/3rd, of eukaryotic proteins are fully or partially disordered. While IDPs in general perform critical functions in the cell, some of them are also closely related with serious human diseases, including Alzheimer’s, Parkinson’s, and type II diabetes. It is quite difficult to characterize the heterogeneous disordered ensemble of IDPs with available experimental techniques. Molecular simulations offer a unique avenue for better understanding of IDPs and unfolded proteins. This poster will cover our recent molecular dynamics simulations revealing kinetic and equilibrium properties unfolded and disordered proteins.