Figure 3

Simulation snapshots and root mean square displacement (or rmsd; see Equation 1) trajectories. Structures for n = 144 during low- and high-temperature simulations. For low temperature (300 K, bottom), the folded three-loop structure remains stable and is an equilibrated state (indicated by the relatively constant RMSD). Increasing the temperature (750 K, top) induces unfolding, after which the unfolded structure equilibrates (larger variation in RMSD due to the oscillations induced by the momentum of unfolding).