Fig. 10.

Statistical comparisons of mean-value parameters from 100 ns MD simulations of ligand complexes with monomeric PLpro. (A) Rg. (B) RMSD-Cα of complexes. (C) RMSD-Ligand: movement of ligand relative to the protein. Values are means ± SEM (n = 5 × 20 ns blocks for (A) and (C); n = 10 × 10 ns blocks for (B) computed by block averaging to correct for time-series autocorrelation. Because of the similar mean values and the high variance for 89–00, there were no statistically significant differences among all pairwise comparisons of means for Rg (p > 0.05). For RMSD-Ca and RMSD-Ligand values, there were statistically significant differences between 4 pairs of means: *p < 0.05; **p < 0.01; ***p = 0.0001 (one-way ANOVA with Brown-Forsythe and Welch corrections for unequal variances and Dunnett's T3 multiple comparisons test). Bar colors: magenta, 89–00; green, 89–07; blue, 89–32; dark blue, 89–38; and red, GRL0617.