Table 3 Redocking results against quadrupule mutant DHFR
| Â | Best Score (kJ/mol) | RMSD for best solution (Ã…) | Rank for Best RMSD solution | Score for best RMSD Solution | Best RMSD (Ã…) |
|---|---|---|---|---|---|
QM_WR9_10 | -23.22 | 3.37 | 106 | -9.85 | 0.76 |
QM_WR9_20 | -23.91 | 1.81 | 158 | -9.85 | 0.76 |
QM_WR9_30 | -23.75 | 2.21 | 97 | -12.57 | 0.75 |
QM_WR9_100 | -26.41 | 3.14 | 40 | -18.06 | 1.14 |
QM_CYC_10 | -23.25 | 1.46 | 525 | -12.40 | 0.92 |
QM_CYC_20 | -23.25 | 1.46 | 525 | -12.40 | 0.92 |
QM_CYC_30 | -23.25 | 1.46 | 146 | -20.39 | 0.97 |
QM_CYC_100 | -23.25 | 1.46 | 699 | -15.08 | 1.01 |
QM_PYR_10 | -23.68 | 1.21 | 8 | -21.80 | 0.69 |
QM_PYR_20 | -23.68 | 1.21 | 8 | -21.80 | 0.69 |
QM_PYR_30 | -23.60 | 1.26 | 16 | -22.08 | 0.74 |
QM_PYR_100 | -21.95 | 1.51 | 20 | -20.31 | 0.97 |