Table 1.
Componentb | WT-1T | V32I-2T | M46L-2T | |||
---|---|---|---|---|---|---|
Mean | Stdc | Mean | Stdc | Mean | Stdc | |
ΔEele | −43.54 | 5.32 | −73.50 | 5.95 | −63.13 | 8.09 |
ΔEydw | −64.64 | 4.13 | −88.25 | 3.99 | −93.41 | 5.28 |
ΔEint | 0.00 | 0.00 | 0.00 | 0.00 | −3.14 | 1.63 |
ΔGnp | −6.93 | 0.10 | −9.69 | 0.21 | −10.41 | 0.36 |
ΔGpb | 74.01 | 3.03 | 113.82 | 6.28 | 112.38 | 8.22 |
ΔGpol | 30.46 | 3.73 | 40.32 | 4.49 | 51.24 | 5.54 |
ΔH | −41.11 | 3.93 | −57.62 | 4.12 | −55.71 | 5.49 |
-TΔS | 26.44 | 7.53 | 46.37 | 8.47 | 44.93 | 8.86 |
ΔG | −14.67 −15.33d |
8.49 6.11 |
−11.25 | 9.41 | −10.78 | 10.42 |
Δ Gexp | −15.20e −13.20f |
−11.6g | −11.3g |
All values are given in kcal/mol.
Component: ΔEele, electrostatic energy in the gas phase; ΔEvdw, van der Waals energy; ΔGnp, nonpolar solvation energy; ΔGpb, polar solvation energy; ΔGpol=ΔEele + ΔGpb; TΔS, total entropy contribution; ΔH = ΔEele + ΔEvdw + ΔGpb+ ΔGnp; ΔG = ΔH – TΔS.
Standard error of mean values.
Meher and Wang 2012. [7]
King et al. 2004.[48]
Kovalevsky et al. 2006.[4]
Kovalevsky et al. 2006.[27]