TABLE 4.
Average energies (kcal/mol) for the different components of the one- and two-state MM/GB-SA simulations of the FKBP-BUQ complex
| Component* | GB-SA one-state | GB-SA two-state | Hybrid one-state | Hybrid two-state |
|---|---|---|---|---|
| ΔUinternal | 0.0 | −5.8 | 0.0 | −11.3 |
| ΔUvdW | −9.0 | −13.3 | −11.0 | −3.2 |
| ΔUCoulomb | −12.7 | −63.4 | −9.5 | −26.7 |
| ΔGGB | 10.0 | 67.6 | 13.1 | 19.3 |
| ΔGnp | −2.6 | −3.2 | −2.8 | −2.2 |
 |
−14.3 | −18.1 | −10.1 | −24.1 |
*
Mean ± SEs for the one-state models are on the order of a few tenths of a kcal/mol, whereas errors for the two-state models are ∼10 kcal/mol except for the nonpolar term, which is in error by ∼1 kcal/mol.