Table 1.
Localization and migration events of NO in cNOR
| Simulation | tcat (ns) | tAB (ns) | tent (ns) | [NO]bulk (mM) | tent--AB (ns) | tcat--AB (ns) |
|---|---|---|---|---|---|---|
| A | 16.7 | 0.4 | 0.11 | 34.1 | 0.2 | 16.3 |
| B | 59.3 | 1.8 | 0.1 | 35.2 | 1.7 | 57.5 |
| C | 35.7 | 5.4 | 5.4 | 37.7 | ~0 | 30.3 |
| D | 65.8 | 1.8 | 1.6 | 36.9 | 0.2 | 64 |
| E | 18 | 10.5 | 2.1 | 38.0 | 8.4 | 7.4 |
| F | 47.6 | 1.8 | 1.2 | 43.9 | 0.6 | 45.8 |
| G | 37.4 | 7.1 | 3.4 | 43.1 | 3.7 | 30.3 |
| H | 23.5 | 9.4 | 1.2 | 36.2 | 8.2 | 14.1 |
| I | 7.4 | 4.7 | 1.2 | 37.1 | 3.5 | 2.7 |
| Average | 34.6 | 4.8 | 1.8 | 38 | 3 | 29.8 |
| Std. err. | 10.6 | 1.9 | 0.9 | 2 | 1.8 | 11.6 |
tcat = time taken to observe the first NO molecule reaching the catalytic site after the start of a simulation. tAB = time taken to observe the first NO molecule reaching the main barrier of the dominant route. tent = time taken to observe the first NO molecule localized at the intersection between Branches A1 and A2 or within the entrance of Branch B. Branches A1/A2 and B form the dominant route. tAB-ent = time taken for NO to diffuse from the entrances to the main barrier of the dominant route. tcat-AB = time taken for NO to diffuse from the main barrier to the catalytic site. Standard errors were calculated based on an 85 % confidence interval, in which lower limits are greater than zero, with the t-score of 1.592. t-score is suitable in this study because the number of simulations (n) is 9, which is less than 30.