From: Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations
PDB | No MD | 0.01 ps | 0.1 ps | 1 ps | 10 ps | |||||
---|---|---|---|---|---|---|---|---|---|---|
code | N | RMSD (Ã…) | N | RMSD (Ã…) | N | RMSD (Ã…) | N | RMSD (Ã…) | N | RMSD (Ã…) |
1gno | 32 | 0.62 | 18 | 0.88 | 4 | 1.54 | 13 | 1.57 | 16 | 1.54 |
1hbv | 4 | 2.15 | 8 | 1.18 | 6 | 1.30 | 6 | 2.05 | 9 | 3.18 |
1hef | 8 | 1.46 | 6 | 1.24 | 4 | 1.13 | 12 | 2.14 | 9 | 2.23 |
1heg | 15 | 2.16 | 7 | 0.88 | 4 | 0.94 | 6 | 1.31 | 5* | 1.20 |
1hih | 14 | 1.21 | 6 | 0.58 | 4 | 0.75 | 7 | 1.81 | 4 | 3.86 |
1hiv | 12 | 1.27 | 8 | 1.04 | 4 | 1.06 | 5 | 1.29 | 7 | 2.75 |
1hps | 10 | 1.03 | 5 | 1.35 | 1 | 0.95 | 5 | 1.53 | 2 | 2.84 |
1hpv | 3 | 1.33 | 9 | 1.32 | 5 | 0.73 | 5 | 2.92 | 7 | 2.59 |
1hvi | 13 | 1.53 | 6 | 0.93 | 4 | 0.95 | 2 | 2.94 | 5 | 3.54 |
1hvj | 3 | 1.33 | 3 | 0.75 | 2 | 0.95 | 2 | 2.35 | 4 | 2.86 |
1hvk | 8 | 1.44 | 4 | 1.34 | 7 | 1.12 | 9 | 0.97 | 2 | 3.26 |
1hvl | 12 | 1.72 | 2 | 1.61 | 2 | 1.54 | 5 | 2.49 | 3 | 2.92 |
1hvr | 18 | 0.98 | 9 | 0.70 | 6 | 0.68 | 8 | 1.01 | 8 | 2.37 |
1hvs | 13 | 1.73 | 7 | 0.87 | 1 | 1.03 | 3 | 0.99 | 3 | 1.24 |
1hte | 3 | 2.26 | 9 | 1.21 | 3 | 1.88 | 7 | 2.72 | 8* | 3.23 |
1htf | 13 | 1.11 | 8 | 1.03 | 6 | 0.93 | 13 | 2.11 | 10 | 2.9 |
1htg | 8 | 1.96 | 9 | 0.97 | 8 | 1.03 | 6 | 0.96 | 12 | 2.86 |
1pro | 18 | 0.76 | 15 | 0.78 | 7 | 0.77 | 9 | 0.63 | 9 | 0.87 |
1sbg | 11 | 1.71 | 17 | 0.61 | 8 | 0.73 | 2 | 1.01 | 9 | 2.63 |
2upj | 15 | 1.75 | 17 | 1.74 | 4 | 1.79 | 2 | 2.07 | 9 | 3.54 |
4phv | 1 | 2.93 | 9 | 1.57 | 3 | 1.23 | 3 | 2.51 | 7 | 3.08 |
4hvp | 3 | 1.97 | 11 | 0.98 | 2 | 1.37 | 5 | 1.91 | 7 | 2.16 |
5hvp | 12 | 1.89 | 5 | 0.86 | 2 | 0.88 | 8 | 0.97 | 8* | 1.01 |
8hvp | 13 | 1.75 | 5 | 1.53 | 2 | 1.41 | 2 | 2.25 | 8 | 2.16 |
9hvp | 6 | 2.66 | 6 | 1.48 | 2 | 1.54 | 2 | 2.51 | 8 | 2.12 |
Average | 10.72 | 1.63 | 8.36 | 1.10 | 4.12 | 1.13 | 5.88 | 1.80 | 7.16 | 2.51 |