Table 1 |.

CVs considered in binding free-energy calculations

CV	Description (the ligand with respect to the protein)	Ligand movement mode
RMSD	RMSD of ligand heavy atoms with respect to its bound-state conformation	Conformational
Θ	Roll angle from the bound-state orientation	Orientational
Φ	Pitch angle from the bound-state orientation	Orientational
Ψ	Yaw angle from the bound-state orientation	Orientational
θ	Polar angle in spherical coordinates	Positional
φ	Azimuthal angle in spherical coordinates	Positional
r	Center-of-mass distance	Positional