Speaker: Robert Best, National Institutes of Health Title: Molecular Simulation Tools for Investigating Structure, Dynamics and Phase ?Transitions of Intrinsically Disordered Proteins
Abstract: Intrinsically disordered proteins (IDPs) are increasingly realized to play a wide range of functional as well as pathological roles in biology. However, biophysical characterization of these proteins is experimentally challenging due to the extremely heterogeneous ensemble of structures which they populate. Computational tools, in particular molecular simulations, can therefore play a role in elucidating structure, function and dynamics in IDPs. Here, I will show how both detailed atomistic simulations, as well as simplified coarse-grained models can be used to assist in the interpretation of experiments on IDPs. In particular, I will describe recent work characterizing an ultra-high affinity complex between two charged IDPs which, remarkably, remain completely disordered upon binding.