Figure 7.

Results of Test set 4: Helical disruption during a Molecular Dynamics simulation. We compared two snapshots of the I-Au/MBP1-11 complex simulation (at time 0 ns and an average of the time between the 15th and the 22nd ns). (A, B) Average curvature (nm⁻¹) and average torsion (nm⁻¹) of the helix G-ALPHA at 29 (j) positions originated by calculating the moving average of the local parameters over a turn. (C) Average distribution parameter (nm) of the ruled surface at 34 (k) positions on the striction curve, originated by calculating the moving average of the local parameters over an average turn. (D) Graphical visualization of the snapshot at 0 ns (violet) and the average snapshot (blue). All parameters of this test set are illustrated in Figure S13 of the Supporting Information. In Supporting Information Table S3, we presented the resolutions and b-factors of these complexes.