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. 2022 Mar 25;156(12):125102. doi: 10.1063/5.0081078

FIG. 9.

FIG. 9.

(a) Unbinding rates computed from InfrMetaD show an overall slip bond but a poor fit to Bell’s law. The fit parameters used are Δrc = 2.1 Å and k0 = 43 s−1 (R2 = 0.59). This fitted Δrc is not close to the transition distance observed in the FES estimates. (b) Estimation of free energy surfaces obtained from WTMetaD shows a rough landscape for ligand escape at small force as well as a transition to a tilted landscape favoring unbinding from F = 12 pN and above. Surfaces for other forces can be found in Fig. S8.