Figure 2.

Reaction coordinate for the successful quench simulation. (a) The mean distance to the 319 K reference set in 35-dimensional property space is plotted over time for the quench simulation. The folded portion spans 122.210–394.596 ns with a mean distance to reference = 0.19 ± 0.02 (N = 27,239), and the denatured portion has a mean distance to reference of 0.24 ± 0.03 (N = 42,559). (b) The distribution of the mean distance to reference for the 319 K reference set (0.17 ± 0.02, N = 31,960; see Table S1) is shown along with the folded portion of the quench simulation and the denatured portion of the quench simulation. The folded portion of the quench simulation falls within the 319 K native state distribution, which indicates that the folded portion of the quench simulation is as similar to the native state as the native state is to itself. The color version of the figure can be viewed online.