Figure 3

Binding times for all systems and MC techniques. (a) Number of steps for observing a binding event against the number of trajectories (processors) for the TRP system, using the standard PELE (in red) and the adaptive-PELE with the inversely proportional (in blue) and the ε-greedy guided strategies with binding energy (in green) and RMSD (in orange). Actual data (MC steps) with their standard deviation for three different sets of processors is shown at the bottom table inset for the standard PELE and the inversely proportional adaptive-PELE methods. (b–d) Analogous plots for PR, B-GPRC, and A-GPCR. A complete list of all data is shown in Supplementary Information.