Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

摘要

a–c The histograms of Rg of a Histatin 5, b Sic 1, and c SH4UD obtained from MD simulations. The inverted triangles indicate the average Rg of each simulation. d–f The SAXS profiles calculated from simulations (using SWAXS46) are compared to experiments for d Histatin 531, e Sic 147, and f SH4UD41. Insets: SAXS data are zoomed at low-q values to show the differences in intensity for different force fields and sampling methods. In all cases, the color code indicates the force fields, a03ws20 or a99SB-disp17, and sampling methods, standard MD or HREMD (Supplementary Tables 1 and 2). HREMD results are from the lowest rank replica of the simulations shown by the bold-italics font in Supplementary Table 2. SANS data of SH4UD are shown in Supplementary Fig. 2.