Computational protocol for determining conformational ensembles of intrinsically disordered proteins

Abstract

In modelling experimental measurements from intrinsically disordered proteins, it is essential to account for the very broad distribution of structures which they populate. A natural method for doing this is via computer simulations, particularly those that generate a reasonably accurate initial molecular ensemble. In this chapter, I present a reweighting approach that may be used to determine a conformational ensemble by combining experimental information with molecular simulations. The advantages and difficulties associated with this approach are briefly discussed.