TABLE 1.
Simulation results for protein, the SAMs, and water
| Model system Separation distance (Å) | 5 | CH3-SAMs 10 | 20 | 5 | OH-SAMs 10 | 20 | 5 | OEG-SAMs 10 | 20 |
|---|---|---|---|---|---|---|---|---|---|
| Protein | |||||||||
| Cα RMSD (Å) | 1.42 | 1.36 | 1.35 | 1.34 | 1.30 | 1.32 | 1.27 | 1.22 | 1.29 |
| Radius of gyration (Å) | 14.07 | 14.20 | 14.10 | 14.15 | 14.12 | 14.13 | 14.09 | 14.01 | 14.04 |
| SAM surfaces | |||||||||
| RMSD (Å) | 0.77 | 0.62 | 0.46 | 0.93 | 0.65 | 0.62 | 1.00 | 0.82 | 0.77 |
 (degree) |
33.4 | 33.3 | 33.1 | 32.7 | 32.2 | 31.0 | 7.6 | 8.9 | 6.8 |
 (degree) |
33.7 | 33.7 | 33.3 | 33.5 | 33.8 | 32.5 | 29.5 | 31.1 | 29.1 |
| Water | |||||||||
| Hydrogen bonds | 0.0 | 0.0 | 0.0 | 216.2 | 226.5 | 221.8 | 272.9 | 294.5 | 295.0 |
| Diffusion coefficients (10−5 cm2/s) | 1.93 | 2.04 | 2.88 | 1.80 | 2.02 | 2.32 | 0.26 | 0.63 | 0.20 |