Fig. 5: Correlation to TI/MBAR.
From: Fast free energy estimates from λ-dynamics with bias-updated Gibbs sampling
Correlation between computed LaDyBUGS 15 ns and TI/MBAR 5 ns per window ΔGbind results (in kcal mol−1). Data points are colored by 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 \(y=x\); the shaded gray area represents an error of ±1 kcal mol−1. Root-mean-square errors, Kendall τ statistics, total amount of sampling, and efficiency gains of LaDyBUGS 15 ns over TI/MBAR 5 ns per window in terms of sampling are reported. Source data are provided as a Source Data file.
