Table 2.
Derived thermodynamic properties
| Property | TI forward (kJ/mol) | TI reverse (kJ/mol) | HRE (kJ/mol) |
|---|---|---|---|
| ΔG Inv | 0.5 ± 0.6 | 0.1 ± 0.7 | 0.3 ± 0.5 |
| ΔG Inv_wt | 13.3 ± 1.5 | 14.0 ± 1.4 | 7.1 ± 1.1 |
| ΔG Inv_M | 3.0 ± 1.1 | −0.3 ± 1.1 | 1.5 ± 1.0 |
| ΔΔG WTbind | 13.8 ± 1.6 | 14.0 ± 1.5 | 7.5 ± 1.2 |
| ΔΔG Mutbind | 3.5 ± 1.2 | −0.2 ± 1.3 | 1.8 ± 1.1 |
| ΔG transfer | −10.3 ± 1.8 | −14.2 ± 1.8 | −5.7 ± 1.5 |
| ΔΔG Rmut | 3.3 ± 4.0 | 19.9 ± 4.6 | 15.5 ± 3.7 |
| ΔΔG Smut | −1.6 ± 3.3 | 16.3 ± 4.0 | 12.3 ± 3.6 |
| ΔΔG exchange | −5.0 ± 3.9 | −3.6 ± 4.1 | −3.2 ± 3.2 |
| ΔG cycle | 5.3 ± 4.3 | 10.6 ± 4.5 | 2.5 ± 3.6 |
| ΔΔG affinity | −7.6 ± 2.9 | −8.9 ± 4.5 | −4.4 ± 3.6 |
Calculated directly from Table 1. Quantities were calculated for forward (ΔG for) and reverse (ΔG rev) TI, and Hamiltonian replica exchange (ΔG hre) schemes