Table 1.
Dimensions of the simulation box, number of atoms of the ssDNA molecules, ion type and number of ions in the system, and total number of atoms for each of the 10 different molecular dynamics simulations.
| Structure | L X (Å) | L Y (Å) | L Z (Å) | ssDNA atoms | Ion Type | # of Ions | Total Atoms |
|---|---|---|---|---|---|---|---|
| 1BJH original | 70 | 74 | 71 | 349 | Na+ | 10 | 32780 |
| 1BJH predicted | 75 | 73 | 70 | 349 | Na+ | 10 | 33947 |
| 1LA8 original | 72 | 79 | 77 | 411 | Na+ | 12 | 39720 |
| 1LA8 predicted | 72 | 72 | 78 | 411 | Na+ | 12 | 36867 |
| 2M8Y original | 74 | 77 | 78 | 474 | Na+ | 14 | 39899 |
| 2M8Y predicted | 74 | 71 | 81 | 474 | Na+ | 14 | 38411 |
| 2VAH original | 72 | 74 | 82 | 569 | Na+ | 17 | 38974 |
| 2VAH predicted | 74 | 74 | 87 | 569 | Na+ | 17 | 42901 |
| 2L5K original | 75 | 75 | 94 | 728 | Na+ | 22 | 47412 |
| 2L5K predicted | 75 | 75 | 94 | 728 | Na+ | 22 | 46119 |