Table 5.
Binding Entropy Decomposition of β-CD Complexes by Using GAFF-CD and q4MD-CD Force Fieldsa
| calculated (GAFF-CD) | |||||
|---|---|---|---|---|---|
|
| |||||
| guest | −TΔSWater | −TΔSHost | −TΔSGuest Int | −TΔSGuest Ext | −TΔS |
| 1-propanol | −3.32 ± 0.18 | −0.52 ± 0.01 | 0.00 ± 0.00 | 1.75 ± 0.00 | −2.08 ± 0.19 |
| 1-butanol | −2.37 ± 0.06 | −1.20 ± 0.00 | −0.05 ± 0.00 | 1.64 ± 0.00 | −1.98 ± 0.06 |
| methyl butyrate | −4.00 ± 0.04 | −1.58 ± 0.00 | −0.10 ± 0.00 | 1.39 ± 0.00 | −4.29 ± 0.05 |
| tert-butanol | −2.22 ± 0.05 | −1.84 ± 0.00 | 0.00 ± 0.00 | 1.57 ± 0.00 | −2.48 ± 0.06 |
| 1-naphthyl ethanol | −2.28 ± 0.02 | −1.24 ± 0.00 | 0.00 ± 0.00 | 1.92 ± 0.00 | −1.60 ± 0.03 |
| aspirin | −4.08 ± 0.03 | −1.53 ± 0.00 | 0.12 ± 0.00 | 1.67 ± 0.00 | −3.83 ± 0.04 |
| 2-naphthyl ethanol | −2.33 ± 0.02 | −1.33 ± 0.00 | 0.00 ± 0.00 | 1.61 ± 0.01 | −2.05 ± 0.03 |
|
| |||||
| calculated (q4MD-CD) | |||||
|
| |||||
| guest | −TΔSWater | −TΔSHost | −TΔSGuest Int | −TΔSGuest Ext | −TΔS |
|
| |||||
| 1-propanol | −3.36 ± 0.05 | 0.21 ± 0.00 | 0.02 ± 0.00 | 1.57 ± 0.00 | −1.55 ± 0.06 |
| 1-butanol | −2.31 ± 0.03 | 0.25 ± 0.00 | −0.17 ± 0.00 | 1.74 ± 0.00 | −0.48 ± 0.04 |
| methyl butyrate | −4.12 ± 0.04 | 0.22 ± 0.00 | −0.11 ± 0.00 | 1.84 ± 0.00 | −2.17 ± 0.05 |
| tert-butanol | −1.84 ± 0.05 | 0.45 ± 0.00 | 0.00 ± 0.00 | 1.76 ± 0.00 | 0.37 ± 0.05 |
| 1-naphthyl ethanol | −2.17 ± 0.03 | 0.12 ± 0.00 | 0.00 ± 0.00 | 1.95 ± 0.01 | −0.09 ± 0.04 |
| aspirin | −3.81 ± 0.04 | 0.11 ± 0.00 | −0.16 ± 0.00 | 1.82 ± 0.00 | −2.03 ± 0.05 |
| 2-naphthyl ethanol | −2.31 ± 0.03 | 0.03 ± 0.00 | 0.00 ± 0.00 | 1.99 ± 0.01 | −0.29 ± 0.03 |
a
−TΔSWater, −TΔSHost, −TΔSGuest Int, −TΔSGuest Ext, and −TΔS are the entropy change of water, internal entropy change of β-cyclodextrin, internal and external entropy change of guests, and the total binding entropy at 298 K. All values are in kcal/mol.