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A) Free energy surface for the binding/unbinding of the sEH-ligand complex (PDB code 5akk) through the fun-metaD simulations FLHS. Contour lines are drawn every 2 kcal mol–1. B) Reconstruction of the free energy surface obtained by COMet-Path simulation. C) Evolution of calculated ABFE through simulation time obtained for COMet-Path simulation.
