Table 2.
Summary of PMF results
| Descriptions | ΔG*forward | ΔG*backward | ΔG | τforward | τbackward | Sf / Si | |
|---|---|---|---|---|---|---|---|
| Pass-R | (Self) | 12.4 | 4.8 | 7.6 | 80μs | 400ps | 1/ 2×105 |
| (Push-Out) | 4.1 | 5.5 | −1.4 | 100ps | 1ns | 10 | |
| Pass-R (A → B) | nMg = 22 | 3.7 | 2.2 | 1.4 | 60ps | 6ps | 1/10 |
| 21 | 2.9 | 1.5 | 1.4 | 20ps | 2ps | 1/10 | |
| 20 | 3.8 | 1.4 | 2.4 | 80ps | 2ps | 1/50 | |
| 19 | 3.7 | 1.5 | 2.2 | 60ps | 2ps | 1/30 | |
| Pass-T | (Self) | 6.9 | 1.2 | 5.8 | 10ns | 1ps | 1/104 |
| (Push-Out) | 1.5 | 2.7 | −1.2 | 2ps | 10ps | 7 | |
| Pass-P | (Self) | 12.9 | 9.7 | --- | 200μs | --- | --- |
Units of energy are in kcal/mol. The lifetimes that are estimated from transition state theory are shown up to the first significant figure. The dashes indicate that they cannot be determined due to the lack of local minimum at the end.