Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution
Fig 9
Theoretical SAXS and SANS scattering for reweighted ensembles in Fig 6.
Distribution 1 is the reweighted ensemble from the simulation with λ = 1.06 (green), distribution 2 is from reweighted ensemble from the λ = 1.04 simulation (blue), and distribution 3 is from the λ = 1.08 simulation (brown). (A) SAXS data. (B-D) SANS calculated with respectively RRM1, RRM2, or RRM3 matched out by perdeuteration to 69% and measured in 100% D2O. Residuals show the relative difference to the scattering from the distribution reweighted from the simulation with λ = 1.06.