Structural characterization of N-WASP domain V using MD simulations with NMR and SAXS data

Due to their large conformational heterogeneity, structural characterization of intrinsically disordered proteins (IDPs) is very challenging using classical experimental methods alone. In the present study, we use nuclear magnetic resonance (NMR) and small-angle X-ray scattering (SAXS) data with multiple molecular dynamics (MD) simulations to describe the conformational ensemble of the fully disordered verprolin homology domain (V) of the Neural Wiskott-Aldrick Syndrome Protein (N-WASP) involved in the regulation of actin polymerization.

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