Table 6 RMSD and correlation coefficients (r) between experimental and calculated values obtained averaging over different time intervals, using the MM/GBSA(+ HB) model.
| Â | MM/GBSA+(HB) | |
|---|---|---|
| Â | rmsd | r |
0.0–0.5 ns | 0.993 | 0.534 |
0.5–1.0 ns | 1.126 | 0.284 |
0.0–1.0 ns | 1.098 | 0.356 |