Table 1. Time (ns) at the native cluster exit for the five αLP unfolding simulations.
Simulation | Conformational Clustering | NPSASA-Native Contacts | PCA Landscape |
500K1 | 1.41 | 1.41 | 1.41 |
500K2 | 1.83 | 1.80 | 1.79 |
500K3 | 1.92 | 2.18 | 2.17 |
500K4 | 1.40 | 1.46 | 1.48 |
500K5 | 1.98 | 1.94 | 1.97 |
The only significant difference between the conformational clustering and the landscape methods is for 500K3.