Table 1.

MM-PBSA/GBSA binding free energies (kcal/mol) and energy components between hesperetin and β-CD/DM-β-CD complexes in comparison to experimental values.

energy (kcal/mol)	hesperetin/β-CD	hesperetin/DM-β-CD
∆Eele	−9.95 ± 0.73	−5.90 ± 0.46
∆EvdW	−23.58 ± 2.97	−31.30 ± 0.44
∆EMM	−33.86 ± 3.23	−38.23 ± 0.60
∆EQM	−28.80 ± 0.03	−31.33 ± 0.03
T∆S	−12.46 ± 0.37	−11.27 ± 0.07
∆Gsol (PBSA)	15.08 ± 1.78	12.42 ± 2.73
∆Gsol (GBSA)	14.14 ± 1.71	12.79 ± 2.10
∆GMM-PBSA	−6.32 ± 1.08	−14.54 ± 2.06
∆GMM-GBSA	−7.25 ± 1.15	−14.17 ± 1.30
∆GQM-PBSA	−1.26 ± 1.38	−7.64 ± 2.69
∆GQM-GBSA	−2.20 ± 1.37	−7.27 ± 2.06
∆Gexperiment	−3.50	−4.27