Figure 11.

Time traces obtained in the simulation of 8 tetra-alanine chains that was started from a stacked anti-parallel β-sheet (shown in the inset) as the initial conformation. Panel (a) shows the amount of β-structure as a function of time (note the log scale of the x axis). The initial β-sheet disappears in the first 10 ns of the simulation and never re-emerges. Panel (b) shows radius of gyration Rg computed over C_α atoms. Aggregated conformations, Rg < 1 nm, are in equilibrium with the disaggregated states, Rg > 1 nm. After the first 10 ns, only non-β-sheet aggregates remain.