Table 1.
Free energy analysis (kcal/mol) for the binding of NS1 to H-Ras–GDP complex a.
| Items | WT | R135K | Energy Difference |
|---|---|---|---|
| ΔEvdW b | −68.36 (4.36) | −61.57 (5.49) | 6.79 |
| ΔEele c | −75.44 (31.88) | −37.60 (39.73) | 37.84 |
| ΔEGB d | 97.24 (28.18) | 68.16 (35.80) | −29.08 |
| ΔESURF e | −8.63 (0.57) | −7.46 (0.78) | 1.17 |
| ΔGgas | −143.80 (32.67) | −99.17 (40.27) | 44.63 |
| ΔGnonpolar | 97.37 (1.22) | 68.74 (10.14) | −28.63 |
| ΔGpolar | −8.76 (0.13) | −8.04 (0.12) | 0.72 |
| ΔGbinding | −55.19 (7.88) | −38.47 (8.56) | 16.72 |
a Numbers in the parentheses are the standard deviations; b Energy contribution from the van der Waals force; c Energy contribution from the electrostatic force; d Energy contribution from the Generalized-Born term; e Energy contribution from the solvent-accessible surface term.