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Effects of Ligands on Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Figure 10

Structural changes of trajectory 5 of the Aβ-Pep1b system.

The RMSD and Rg of the Aβ middle region (A) and the number of HBs between Aβ and Pep1b (B) are shown. The structures obtained at 5.15 ns (with large RMSD (4.10 Å), large Rg (7.56 Å), and seven HBs), at 6.36 ns (with medium RMSD (3.64 Å), small Rg (6.16 Å), and six HBs), at 9.12 ns (with large RMSD (4.36 Å), large Rg (7.97 Å), and two HBs), and at 10.47 ns (with medium RMSD (3.45 Å), small Rg (6.56 Å), and four HBs) are also shown (C).

Figure 10

doi: https://doi.org/10.1371/journal.pone.0030510.g010