Table 1.
RMSD (kcal/mol) | R | |
A. Backbone desolvation energy | ||
Exact FDPB | — | — |
One-body | 3.96 | 0.997 |
B. Side-chain desolvation energy | ||
Exact FDPB | — | — |
One-body | 1.93 | 0.718 |
Two-body,a all pairs | 0.64 | 0.962 |
Two-body,a pairs <6 Å | 0.67 | 0.968 |
Two-body,a pairs <4 Å | 0.82 | 0.952 |
C. Side-chain/backbone screened Coulombic energy | ||
Exact FDPB | — | — |
One-body | 0.90 | 0.957 |
Two-body, all pairs | 0.36 | 0.987 |
Two-body, pairs <6 Å | 0.41 | 0.984 |
Two-body, pairs <4 Å | 0.51 | 0.979 |
D. Side-chain/side-chain screened Coulombic energy | ||
Exact FDPB | — | — |
Two-body, all pairs | 0.13 | 0.948 |
Statistics were obtained using all data points, including outliers, and without application of α, the scaling parameter for two-body side-chain desolvation.