Figure 5.

Effect of Langevin dynamics collision frequency, γ, on conformational sampling speed of GB simulations. Slowdown is computed relative to the average speed of conformational change at the baseline value of γ = 0.01 ps⁻¹. The H3 histone tail did not collapse for γ = 10 ps⁻¹, even after 22 ns of simulation (over 20 days of wall clock time), and therefore, this data point is not shown. Connecting lines shown to guide the eye. To see this figure in color, go online.