Table 5. Statistics from Computed Electrostatic Energies for Subgroups of the JSCH-2005 Data Set.
| statistical descriptors | UBDB+EPMM | AM1-BCC | RESP | RESP-SCRF | CGenFF |
|---|---|---|---|---|---|
| H-bonded base pairs (38 structures, average of referenceEes= −30.0 kcal mol–1) | |||||
| RMSE | 5.8 | 13.1 | 11.9 | 6.2 | 13.4 |
| MAE | 4.6 | 12.7 | 11.6 | 5.8 | 12.7 |
| ME | –2.5 | –12.7 | –11.6 | –3.8 | –12.7 |
| % error | 9 | 44 | 41 | 17 | 43 |
| Interstrand base pairs (32 structures, average of referenceEes= 0.0 kcal mol–1) | |||||
| RMSE | 1.2 | 1.0 | 1.2 | 2.5 | 1.4 |
| MAE | 0.7 | 0.7 | 0.9 | 1.9 | 1.0 |
| ME | 0.2 | –0.6 | –0.8 | –1.3 | –0.8 |
| % error | –1 | 18 | 29 | –11 | 60 |
| Stacked base pairs (54 structures, average of referenceEes= −5.2 kcal mol–1) | |||||
| RMSE | 1.5 | 4.6 | 4.2 | 4.6 | 4.5 |
| MAE | 1.1 | 4.2 | 3.8 | 3.6 | 3.6 |
| ME | –0.04 | –4.2 | –3.8 | –2.8 | –3.4 |
| % error | –10 | 62 | 54 | 19 | 30 |
| Amino acid complexes (19 structures, average of referenceEes= −26.6 kcal mol–1) | |||||
| RMSE | 2.0 | 2.7 | 2.4 | 4.5 | 4.5 |
| MAE | 1.4 | 2.3 | 2.5 | 3.3 | 3.4 |
| ME | –0.6 | –1.4 | –1.6 | 0.4 | –0.6 |
| % error | –38 | 77 | 84 | 95 | 84 |