Table 4.
Number of ΔΔG values with the correct sign for the different methods of estimating the free energy difference. The values after the slash are the total number of perturbations.
| Protein | ΔΔGFEPa | ΔΔGSSFEPb | ΔΔGLGFEc | ΔΔGLGFEd |
|---|---|---|---|---|
| ACK1 | ||||
| #Correct/8 | 4 | 5 | 6 | 6 |
|
| ||||
| p38 MAP kinase | ||||
| Correct/15 | 10 | 9 | 9 | 12 |
a
Average and standard deviations (n=3) from the standard FEP calculations.
b
Average and standard deviations (n=5) from the single-step FEP calculations.
c
Average and standard deviations (n=5) from the MC SILCS/LGFE calculations.
d
Minimum energy conformation from the MC SILCS/LGFE calculations.