Table 1.
abs_e (kcal/mol), rel_e (kcal/mol) and eff_rad_rmsd (Å) to PB results for each training set after optimization, compared to GB-OBC and GB-Neck models. w is the weighting factor for each component. The objective function for training is the sum of the weighted contributions from each column.
| Ala10_set_1 | Ala10_set_1 | trpzip2 | trpzip2 | 3Ai3 | 3Ai3 | RAAE | RAAE | |
|---|---|---|---|---|---|---|---|---|
| abs_e | rel_e | abs_e | rel_e | abs_e | rel_e | abs_e | rel_e | |
| w=10 | w=10 | w=1 | w=10 | w=1 | w=10 | w=10 | w=10 | |
| GB-OBC | 1.1 | 1.6 | 9.5 | 4.8 | 7.1 | 4.5 | 1.5 | 1.3 |
| GB-Neck | 2.7 | 2.3 | 8.3 | 7.0 | 10.6 | 4.1 | 1.1 | 1.1 |
| GB-Neck2 | 0.8 | 1.0 | 2.8 | 3.9 | 3.7 | 3.7 | 0.9 | 1.2 |
| HP36 | HP36 | HP1113 | Ala10_set_2 | obj_funct | |
|---|---|---|---|---|---|
| abs_e | rel_e | eff_rad_rmsd | eff_rad_rmsd | ||
| w=1 | w=10 | w=50 | w=250 | ||
| GB-OBC | 21.6 | 6.5 | 1.8 | 0.16 | 381.2 |
| GB-Neck | 28.3 | 5.1 | 2.3 | 0.19 | 444.7 |
| GB-Neck2 | 4.3 | 4.8 | 1.5 | 0.10 | 273.8 |