Amyloidogenesis Abolished by Proline Substitutions but Enhanced by Lipid Binding
Figure 2
Free energy landscapes (in KJ/mol) of rIAPP, hIAPP, and hIAPP/lipid systems.
The energy landscapes are constructed by dPCA method based on the last 80 ns ensemble from trajectories 0, 1, 2, and 3 (four trajectories under lowest temperatures) consisting of 320,000 structures in individual REMD simulations. The representative structures corresponding to each local minimum are plotted by VMD package [54]. Peptides are colored by different sorts of structures, including β-sheet (yellow), helix (blue), turn (cyan), and coil (white). Lipid molecules are also illustrated in C1–C4.