Representative potential energy evolution for various temperatures (T = 100, 300, and 575 K) for n = 126. Initial heating phase (10 ps) increases energy due to temperature until either the structure remains in a folded, stable equilibrium (100, 300 K) or unfolding is triggered (575 K). Unfolding at the critical temperature is characterized by a drop in energy due to the release of bending strain energy and global increase in curvature. Here, the critical unfolding energy barrier is approximately 217 kcal mol-1.
Cranford Nanoscale Research Letters 2013 8:490 doi:10.1186/1556-276X-8-490