TABLE 2.
Average thermodynamic parameters (binding energy Gb, width of the bound state Δx, and transition state position Δx≠) with the standard deviations for the A:a and B:b knob-hole interactions obtained for different model systems using the umbrella sampling calculations
For the umbrella sampling calculations, see “Experimental Procedures” and the description in the supplemental data and Tables S1 and S2).
| Model system | Gb | Δx | Δx≠ |
|---|---|---|---|
| kcal/mol | nm | nm | |
| Aa1 | 19.3 ± 0.5 | 0.15 ± 0.01 | 0.98 ± 0.03 |
| Aa2 | 16.2 ± 0.4 | 0.19 ± 0.01 | 0.99 ± 0.04 |
| Aa3 | 6.1 ± 0.6 | 0.55 ± 0.02 | 1.45 ± 0.05 |
| Aa4 | 1.7 ± 0.5 | 0.41 ± 0.07 | 1.51 ± 0.05 |
| Bb1 | 15.3 ± 0.6 | 0.29 ± 0.01 | 1.31 ± 0.06 |
| Bb2 | 12.6 ± 0.4 | 0.22 ± 0.01 | 1.21 ± 0.02 |
| Bb3 | 9.2 ± 0.5 | 0.45 ± 0.02 | 1.25 ± 0.06 |
| Bb4 | 8.4 ± 0.5 | 0.30 ± 0.01 | 1.37 ± 0.05 |