All-atom visualisation of self-assembly and hydration of a β-hairpin through integrated small and wide-angle neutron scattering.

This work studies the CLN025 peptide in concentrated aqueous solution to understand its self assembly and hydration structure. Using SANS we are able to predict that hairpin monomers self assemble into stacks whose long axes are perpendicular to the plane of the hairpin, and that on average these stacks consist of ~7 peptides. Using this we constrain emperical potential structural refinement analysis of the WANS data to build an atomisically resolved hydration structure of the hairpin stacks.