Figure 2.

A) Time traces of R_elbow from 7 explicit-solvent simulations. B) Mean-squared displacement $\langle \mathrm{\Delta }{R}_{\mathit{\text{elbow}}}^2(\tau )\rangle$ as a function of time delay τ. D_Elbow waṣestimated by the slope between 10 and 20 ns. Inset shows $\langle \mathrm{\Delta }{R}_{\mathit{\text{elbow}}}^2(\tau )\rangle$ for τ=0–30 ns. C) 300 ns trajectory, displayed at 1 ns intervals. Inset shows subset at 5 ps intervals. D) Dispersion and relaxations were calculates from the residuals of linear fit (slopes in Table 1), ΔR_elbow. E) Autocorrelation function of ΔR_elbow fitted to sum of 2 exponentials (SI). D_Elbow was calculated from the average decay time <τ>. F) Accommodation rate k_a and attempt frequency C_a, for D_Elbow=1.1µs²/s, versus the free-energy barrier height. Range of experimentally-determined rates shaded in blue.