Table 7 Optimal scaling factors for the MM/GBSA(+ HB) model obtained averaging over different time intervals. Standard deviations (see Methods section) are given in parentheses.
MM/GBSA+(HB) | 0.0–0.5 ns | 0.5–1.0 ns | 0.0–1.0 ns |
|---|---|---|---|
x Coul | 0.052 (0.028) | 0.012 (0.024) | 0.039 (0.029) |
x vdW | 0.118 (0.049) | -0.039 (0.055) | 0.060 (0.064) |
x GB | 0.054 (0.029) | 0.014 (0.025) | 0.040 (0.031) |
x H | -0.001 (0.005) | 0.007 (0.005) | 0.004 (0.006) |
x P | -0.013 (0.004) | 0.001 (0.004) | -0.007 (0.005) |
x HP | -0.039 (0.120) | 0.078 (0.107) | 0.027 (0.145) |
x const | -10.184 (6.002) | 3.055 (4.486) | -2.953 (6.527) |