TABLE XII.
Free Energies of Hydration for NAG Oligomers
| Model | method | ΔG (kcal/mol) |
NAG | (NAG) 2 | (NAG)3 | (NAG) 4 |
|---|---|---|---|---|---|---|
| PHLB | ΔGvdw | 2.82(0.32) | 4.67(0.37) | 6.65(0.39) | 8.83(0.71) | |
| TI | ΔGchg | −43.72(0.49) | −69.72(0.63) | −95.57(0.84) | −122.65(1.04) | |
| ΔGhyd | −40.90(0.58) | −65.05(0.73) | −88.92(0.92) | −113.82(1.26) | ||
| ΔGvdw | 2.89(0.08) | 4.82(0.13) | 6.69(0.05) | 8.62(0.15) | ||
| BAR | ΔGchg | −43.40(0.05) | −69.49(0.07) | −95.48(0.03) | −122.11(0.07) | |
| ΔGhyd | −40.51(0.09) | −64.67(0.14) | −88.79(0.06) | −113.49(0.17) | ||
| CHEQ | ΔGvdw | −2.34(0.29) | −4.02(0.78) | −6.02(0.60) | −6.74(0.86) | |
| TI | ΔGchg | −28.13(0.28) | −47.73(0.57) | −55.50(0.07) | −62.80(2.43) | |
| ΔGhyd | −30.69(0.38) | −51.93(1.21) | −61.52(0.61) | −69.54(2.58) | ||
| ΔGvdw | −2.35(0.08) | −4.00(0.19) | −5.74(0.09) | −6.66(0.40) | ||
| BAR | ΔGchg | −27.96(0.04) | −47.42(0.06) | −56.24(0.05) | −64.29(0.08) | |
| ΔGhyd | −29.96(1.18) | −51.42(0.20) | −61.98(0.10) | −70.95(0.41) | ||
| ΔGGBSW | −28.59(3.06) | −45.26(3.50) | −59.50(3.48) | −73.61(2.43) | ||