Figure 9.

Evaluation of generalized EBMetaD for spin-labeled T4L. (A) Best-fit probability distributions obtained for each of the three experimental data sets (black) are compared with those calculated with standard MD simulations (green bands) or with EBMetaD when the experimental distribution is the target and the confidence bands are not considered (cyan). (B) Confidence bands from Fig. 8 (black bands) but shown at 1σ are compared with probability distributions calculated with EBMetaD now targeting these confidence bands (red) and the unbiased MD data. The standard MD data in (A) and (B) are shown as a band whose width is the standard error over five consecutive blocks of 100 ns each. The standard errors of EBMetaD distributions are barely visible and therefore not shown for clarity. (C) Probability distributions of the distance between the Cα atoms for each of the spin-labeled pairs, either from standard MD (green bands) or from the EBMetaD simulations (red lines) targeting the confidence bands shown in (B), are shown.