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. 2020 May 19;16(7):4641–4654. doi: 10.1021/acs.jctc.0c00075

Figure 8.

Figure 8

Definition of distance CVs tested for the COMet-Path method. All calculations were done considering the CVs that define the funnel (FLHS) and the distances that connect the center of masses of the opposite sides of the ligands with P0 (d1 and d2) and PL (d3 and d4), the points that define the funnel orientation (see Figure 3). The ligand shown corresponds to PDB code 5am3.