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The location and free energies of the critical points along pathways in the Thr-Out PMF as determined with zero-temperature string calculations.
| SCys-CThr
(Å) |
CThr-NGly
(Å) |
HHis-NGly
(Å) |
HHis-NHis
(Å) |
Free Energy (kcal/mol) |
||
|---|---|---|---|---|---|---|
| Reactant | 3.84 | 1.43 | 7.75 | 1.09 | 0.0±0.2 | |
|
| ||||||
| Barrier 1 | 3.17 | 1.45 | 1.43 | 1.26 | 31.2±1.5 | |
| Pathway 1 | Minima | 3.11 | 1.42 | 1.09 | 2.07 | 14.7±2.1 |
| Barrier 2 | 2.37 | 1.62 | 1.09 | 2.14 | 28.4±1.3 | |
|
| ||||||
| Pathway 2 | Barrier | 2.21 | 1.72 | 1.33 | 1.36 | 37.2±1.5 |
|
| ||||||
| Product | 1.84 | 4.24 | 1.08 | 7.95 | −4.0±1.1 | |
