Table 6.
Ligand | #§ |
|
|
---|---|---|---|
benzene | C1 | −5.4 ± 0.3 | |
C2 | −5.3 ± 0.4 | ||
C3 | −5.9 ± 0.2 | ||
| |||
indole | C1 | −9.0 ± 0.1 | |
C2 | −8.5 ± 0.1 | ||
C3 | −8.8 ± 0.2 | ||
| |||
n-butylbenzene | C1 | −8.4 ± 0.2 | |
C2 | −9.5 ± 0.2 | ||
C3 | −8.2 ± 0.3 | ||
| |||
SB3 | C1 | −24.0 ± 0.5 | |
C2 | −23.6 ± 1.4 | ||
C3 | −25.7 ± 1.0 | ||
| |||
SBX | C1 | −22.7 ± 0.7 | |
C2 | −22.3 ± 0.8 | ||
C3 | −23.0 ± 1.1 | ||
| |||
FK5 | C1 | −50.6 ± 0.8 | |
C2 | −49.2 ± 1.0 | ||
C3 | −49.4 ± 1.5 |
Units of free energies are kcal/mol. The errors of all the free energy values are standard deviation of the last five cycles of FEP/MD, each started with the last snapshot of previous cycle and random velocities.
C1, C2, and C3 represent independent FEP/MD simulations for each ligand.