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Structured Pathway across the Transition State for Peptide Folding Revealed by Molecular Dynamics Simulations

Figure 6

Distribution of various topological features in U-TS-F, F-TS-U, U-TS-U and F-TS-F subpopulations of the TSE of Peptide 1.

Distributions of the distance between the C- atoms of the residues N6-G9 (first row), Y4-Y12 (second row), S1-E15 (third row). Distributions of the minimum distances between the atoms of the W11 sidechain and the atoms of the sidechain of two turn residues, namely P7 (fourth row) and G9 (fifth row). The F-TS-F subpopulation shown in brown color corresponds to the structures with middle backbone contacts formed.

Figure 6

doi: https://doi.org/10.1371/journal.pcbi.1002137.g006