Table 4: The mean and standard deviations of free energy corrections based on ligand external entropy:
restricting the ligand to the binding site (∆Gξ) and of imposing a confining potential on translational and rotational degrees of freedom (∆Gc). The latter is based on ∆Gc = ∆Gc,L − ∆Gc,RL and does not include importance sampling effects through .
Set | ∆Gξ | ∆Gc |
---|---|---|
Bromodomains | 1.98 (0.41) | 5.74 (1.05) |
FXR | 2.20 (0.32) | 7.42 (0.92) |
hPNMT | 2.06 (0.28) | 7.43 (1.18) |
Lysozyme | 1.46 (0.14) | 4.94 (0.48) |
MAP4K4 | 1.98 (0.35) | 7.33 (0.77) |
IE | 6.96 (1.38) | 11.62 (1.28) |