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

Figure 2

Convergence with time of the free energy change.

a) Time convergence of the A for two typical grid cells in the -R free energy landscape: One cell in the U state around the local minimum with A 2 kJ/mol (solid line), and the other cell in the TS region with A 14 kJ/mol (dashed line). b) Probability distribution of the free energy standard deviations, , for all the grid cells of the free energy landscape.

Figure 2

doi: https://doi.org/10.1371/journal.pcbi.1002137.g002