Table 1. Free Energies and Barriers Generated from Metadynamics Simulations of P10b and P2.
| free energy barrier (kcal/mol) | reaction free energy (kcal/mol) | |
|---|---|---|
| 1 (0.23 ns) | 11.5 | –4.83 |
| 2 (0.44 ns) | 6.51 | –5.96 |
| 3 (0.38 ns) | 9.71 | –5.13 |
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