Figure 3.

Predicted CD of C9h peptide. Data of molar ellipticity versus wavelength predicted from the MD simulation: (A) Spectra predicted for 702 frames periodically taken from the MD trajectory at 300 K (1 step out of 20). Color shades are attributed to the clusters as assigned in Figure 1A. The dark curve corresponds to the average over all conformations. (B) Average CD spectrum for C9h in solvent and simulations of C9h in interaction with PP2A starting from different positions. Clusters 1 and 2 correspond to the clusters described in Section 3.3.