Figure 7.

Detection of critically insufficient conformational sampling in the input ensemble to be reweighted. (A) Decision plot and (B) RMSD probability distributions after reweighting are shown. In both panels, data were obtained from reweighting performed with an initial ensemble lacking closed conformations (orange) or with the complete initial ensemble (black). For comparison, the distribution of the complete reference ensemble without reweighting is shown for the full ensemble containing all structures (cyan) and for the ensemble without structures of the closed conformation (blue). RMSD distributions are compared after reweighting with W_app = 1.64 kJ mol⁻¹, denoted by the dashed line in (A).