Fig 6. Correlation between T_m values for simulations of different lengths.

WT is shown as a blue triangle and mutant I155A as a red diamond. (A) T_m calculated from simulation RMSD, for short (2,000,000-step) and long (20,000,000-step) simulations. Simulation T_m is clearly smaller for long simulations, in which the protein has more time to unfold. (B) Relative T_m normalized to WT, for short and long simulations. Remarkably, the points fall nearly on the line y = x, with a correlation of 0.86, with one distinct outlier I155A.