Table 2.
Average Distances Between the N‐Lobe and C‐Lobe’ Center of Mass Calculated From Nine 50‐ns Trajectories of Lyn Kinase Domain in TIP3P and FACTS Solvent Models
| Average interlobal distancesa (Å) | |||
|---|---|---|---|
| Trajectory ID | TIP3P | FACTS | FACTS to TIP3Pb |
| 1 | 27.8 ± 0.4 | 30.0 ± 0.6 | 29.0 ± 0.5 |
| 2 | 27.8 ± 0.3 | 28.9 ± 0.4 | 28.7 ± 0.4 |
| 3 | 27.7 ± 0.6 | 29.2 ± 0.4 | 26.8 ± 0.4 |
| 4 | 28.9 ± 0.5 | 30.4 ± 0.6 | 31.3 ± 0.3 |
| 5 | 28.0 ± 0.5 | 30.3 ± 0.5 | 28.3 ± 0.3 |
| 6 | 28.1 ± 0.3 | 30.3 ± 0.6 | 28.8 ± 0.4 |
| 7 | 28.0 ± 0.4 | 30.7 ± 0.6 | 29.0 ± 0.4 |
| 8 | 28.1 ± 0.5 | 28.5 ± 0.4 | 28.1 ± 0.3 |
| 9 | 28.4 ± 0.6 | 29.9 ± 0.4 | 28.9 ± 0.4 |
| Ensemble averagec | 28.1 | 29.8 | 28.4 |
a
Individual averages are reported with the standard deviations.
b
Structure from each trajectory generated with FACTS solvent model was re‐solvated in a TIP3P water box.
c
For TIP3P and FACTS columns, the ensemble average is the mean of the nine individual averages. For FACTS‐to‐TIP3P column, the ensemble average is the mean of the eight individual averages, excluding the average value corresponding to the fourth trajectory.