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

FIG. 6.

FIG. 6.

(Left) FESs computed for the cavity-ligand system (Fig. 5) at three different forces. Pulling along a central distance coordinate increases stability of the unbound state. (Right) One dimensional free energy surfaces computed by integrating out the ρ-distance according to Eq. (6).