Extended Data Fig. 1: Convergence of ΔG.
From: Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
Convergence with simulation time of the estimate for the folding energy of chignolin (A) and the binding energy of the G2 ligand to the OAMe octa-acid guest (B). The average estimates from independent simulations for each system (3 for chignolin, 4 for OAMe-G2) are reported as a blue solid line, whereas the uncertainty, computed as the standard deviation over the three replicas, is depicted as a shaded blue region. The reference values are provided as gray dashed lines, and the 0.5 kBT interval around the reference is marked by gray dotted lines. For chignolin, that is the unbiased estimate from ref. 33, for the calixarene, an estimate obtained using the enhanced sampling setup of ref. 38.
