Table 1. Differences in Free Energy for the i-Pr to Et Transformation in the WT Proteina.
| run 1 | run 2 | run 3 | run 4 | av | ||
|---|---|---|---|---|---|---|
| standard | path (1) | 1.48 | 0.92 | 1.33 | 0.74 | 1.12 |
| path (2) | 2.50 | 2.45 | 2.90 | 2.53 | 2.59 | |
| standard/flip | path (1) | 1.49 | 1.90 | 1.25 | 1.48 | 1.53 |
| path (2) | 1.56 | 1.24 | 2.07 | 1.61 | 1.62 | |
| REST/flip | path (1) | 1.38 | 1.62 | 1.46 | 1.32 | 1.45 |
| path (2) | 1.52 | 1.44 | 1.59 | 1.64 | 1.55 |
a
Units are kcal/mol. Standard errors on each run are approximately 0.09, 0.14, and 0.12 kcal/mol, for standard, standard/flip, and REST/flip, respectively.