We ran three independent repeats of the simulations and reported the mean and standard deviation across those. We then repeated the analysis only considering a single repeat to evaluate the impact of running simulations in triplicates on the results. Correlation between calculated and experimental ∆G values was very similar when considering only a single repeat (RMSE = 1.40 and R 2 = 0.69) versus three replicates (RMSE = 1.39 and R 2 = 0.71). The full set of calculated and experimental values can be found in the SI.