Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

doi:10.1371/journal.pcbi.1007870

Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

Fig 2

Results from reweighting the simulation with original force field parameters.

(A) Fit to SAXS data, before (black) and after reweighting at θ = 150 (cyan), θ = 500 (green), and θ = 5000 (purple). (B) vs. ϕ_eff for selection of θ. (C) Calculated R_g during the simulation, including mean value (black), experimental R_g from SAXS (red) and mean R_g from the reweighted ensembles (green). Corresponding histograms in the right panel. (D) Calculated D₁₃ before and after reweighting.

doi: https://doi.org/10.1371/journal.pcbi.1007870.g002