Table 2.

Binding energy of vitamin D3 with Captisol®.

Ligand	Binding affinity	RMSD/ub	RMSD/lb
captisol_5280795_uff_E = 4916289914203362.00	−10.7	0	0
captisol_5280795_uff_E = 4916289914203362.00	−10.3	2.881	1.69
captisol_5280795_uff_E = 4916289914203362.00	−9.9	2.786	1.62
captisol_5280795_uff_E = 4916289914203362.00	−9.9	2.024	1.61
captisol_5280795_uff_E = 4916289914203362.00	−9.7	6.575	1.807
captisol_5280795_uff_E = 4916289914203362.00	−9.5	6.863	2.801
captisol_5280795_uff_E = 4916289914203362.00	−9.1	6.665	1.947
captisol_5280795_uff_E = 4916289914203362.00	−9	3.986	2.691
captisol_5280795_uff_E = 4916289914203362.00	−8.9	7.001	2.594

Abbreviations: RMSD = root mean square deviation; RMSD/lb = RMSD lower bound; RMSD/ub = RMSD upper bound.