Fig. 4: Correlation to experiment.
From: Fast free energy estimates from λ-dynamics with bias-updated Gibbs sampling
Computed a LaDyBUGS 15 ns and b TI/MBAR 5 ns per window ΔGbind compared to experiment (in kcal mol−1). Data points are colored by the chemical system (MUP1 in cyan, DNA ligase in red, c-Met in blue, thrombin in green, and PFKFB3 in purple), and bootstrapped uncertainties computed over three replicates with FastMBAR are shown as error bars. The center black line represents perfect one-to-one correlation; the shaded gray area represents an error of ± 1 kcal mol−1. Root-mean-square errors and Kendall τ statistics are reported for all data points collectively and each system individually. Source data are provided as a Source Data file.
