Table 1.
Details of several MD runs with and without restraints
| Run# | Run Name | Total time (ns) | Restrained (Yes/No) | Initial structure |
|---|---|---|---|---|
| 1 | MD1μs a | 1000 | No | inactive crystal structure, 2RH1 |
| 2 | MD1μs_cont1 | 500 | No | last frame of Run #1 |
| 3 | MD1μs_cont2 | 500 | No | last frame of Run #1 |
| 4 | rstr1 | 500 | Yes | initial frame of Run #1 |
| 5 | rstr2 | 500 | Yes | initial frame of Run #1 |
| 6 | rstr3 | 500 | Yes | frame @ 470th ns of Run #1 |
| 7 | rstr4 | 500 | Yes | frame @ 470th ns of Run #1 |
| 8 | MD500ns | 500 | No | last frame of Run #7 (rstr4) |
| 9 | rstr5 | 500 | Yes | last frame of Run #1 |
aThis run was performed prior to this work in Ozcan’s study [6]. The remaining runs #2 through #10 were based on the same system created for run #1