Table 1.
Summary of Simulations Performed
| Simulation | Description | Time per Run (μs) | Number of Runs |
|---|---|---|---|
| SS0f(a,b) | equilibration of MCoTI-II without any disulfide bridges | 3.5 (3) | 2 |
| SS0u(a,b,c) | ≈0.5 μs of heating was applied before equilibration of MCoTI-II without any disulfide bridges | 3.5 | 3 |
| SS123f | equilibration of MCoTI-II with all three disulfide bridges linked | 1 | 1 |
| SS2f | equilibration of MCoTI-II with 11–23 linked | 0.8 | 1 |
| SS2u | intermediate state selected from SS0u, followed by equilibration with 11–23 linked | 0.8 | 1 |
| SS3f | equilibration of MCoTI-II with 17–29 linked | 0.8 | 1 |
| SS3u | intermediate state selected from SS0u, followed by equilibration with 17–29 linked | 0.8 | 1 |
| SS23f | equilibration of MCoTI-II with 11–23 and 17–29 linked | 0.8 | 1 |