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 4

Results from reweighting the simulation with the optimized force field (λ = 1.06).

(A) Fit to SAXS data with adjusted force fields before (black) and after reweighting at θ = 500 (green). (B) vs. ϕ_eff for selection of θ. (C) R_g calculated from structures during the simulation, including the mean value (black), experimental R_g from SAXS (red), and mean R_g from the reweighted ensemble (green). Corresponding histograms in the right panel. (D) Calculated D₁₃ before and after reweighting.

doi: https://doi.org/10.1371/journal.pcbi.1007870.g004