Fig. 3. (A) Distribution of ligand RMSD derived from REST MD simulations (0.1 Å bin width) for selected peptides with varying substitution pattern (7, H/H; 9, Me/H; 5, Me/Me; 11, Et/Me; 12, Et/Et) shown as average over 5 blocks of 0.5 μs each (errors account for 1σ); (B) representative, simulated structures of 5 (Me/Me, grey) showing RMSD distributions for population 1 (RMSD ≤ 2.6 Å) and 2 (RMSD > 2.6 Å) superimposed with reference structure derived from peptide 1 (aa 2–9, light red, PDB ID ; 4n7y); (C) relative distributions of population 1 and 2 based on REST MD calculations for selected peptides with varying substitution pattern; (D) correlation between PSA (polar surface area) and experimentally determined log D-values for peptides with varying substitution pattern including Pearson correlation coefficient (r = –0.988).