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. Author manuscript; available in PMC: 2019 Apr 10.
Published in final edited form as: J Chem Theory Comput. 2019 Mar 14;15(4):2433–2443. doi: 10.1021/acs.jctc.8b01142

Figure 6.

Figure 6.

Direct and indirect ligand dissociation paths from β-CD. In the direct dissociation, the ligand moves out of the binding site along the X-axis. In the indirect dissociation, the ligand first diffuses to the outer surface of β-CD, which is ~10 Å from the X-axis, then dissociates from there. Notably, during US, the initial position of a ligand for each window is placed along the X-axis, which presents a direct dissociation.