Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Table 4

Stability constants of ibuprofen with CDs.

(kcal/mol)	Experiments	Docking	MD	QM/MM (enthalpy only)
-CD	−2.48	−3.6	n/a	n/a
-CD	−3.58	−4.4
-CD	−3.60	−4.2
HP-β-CD	−3.78	−5.0