Table 1. Properties of β2m Dimers: Binding Energies, Interfacial Area, and Percentage of the Conserved Interface for the Set of 15 Investigated Dimersa.
| BM | Ebind (Relax) (kcal/mol) | Ebind (Equil) (kcal/mol) | Equil Interf. Area (nm2) | Conserved Interf. (%) |
|---|---|---|---|---|
| 1 | –82.9 ± 7.1 | –91.9 ± 7.3 (−11%) | 15.2 ± 1.0 | 76.4 ± 0.4 |
| 2 | –82.1 ± 5.2 | –100.8 ± 4.3 (−23%) | 17.5 ± 3.3 | 72.1 ± 3.7 |
| 3 | –79.0 ± 3.2 | –70.9 ± 1.9 (+10%) | 10.7 ± 0.6 | 70.5 ± 3.3 |
| 4 | –77.3 ± 7.6 | –86.2 ± 2.0 (−12%) | 13.3 ± 0.7 | 81.2 ± 2.1 |
| 5 | –75.4 ± 1.3 | –87.3 ± 5.1 (−16%) | 12.3 ± 2.8 | 85.4 ± 3.6 |
| 6 | –71.8 ± 13.4 | –74.9 ± 4.4 (−4%) | 13.0 ± 1.0 | 72.7 ± 1.3 |
| 7 | –71.0 ± 6.9 | –80.2 ± 8.9 (−13%) | 15.3 ± 3.0 | 75.1 ± 5.0 |
| 8 | –68.0 ± 3.3 | –55.5 ± 3.0 (+18%) | 11.9 ± 1.1 | 73.2 ± 1.4 |
| 9 | –67.5 ± 3.2 | –76.8 ± 7.1 (−14%) | 12.0 ± 1.5 | 61.2 ± 6.5 |
| 10 | –67.2 ± 2.0 | –70.2 ± 7.2 (−5%) | 12.7 ± 2.1 | 79.6 ± 2.6 |
| A-1 | –45.5 ± 0.6 | –55.1 ± 2.1 (−21%) | 10.3 ± 2.2 | 84.1 ± 5.3 |
| A-2 | –43.7 ± 1.8 | –53.1 ± 2.3 (−22%) | 10.3 ± 1.4 | 85.9 ± 4.1 |
| A-3 | –43.4 ± 2.3 | –59.4 ± 8.5 (−37%) | 10.2 ± 2.5 | 65.7 ± 2.9 |
| H-1 | –12.8 ± 1.7 | –14.1 ± 1.8 (−10%) | 6.3 ± 0.4 | 69.5 ± 4.8 |
| H-2 | –10.8 ± 1.3 | –16.7 ± 7.0 (−55%) | 5.8 ± 0.3 | 66.4 ± 7.8 |
a
The Relax data was obtained from our previous work,14 while the Equil data refers to the equilibrated segment (last 250 ns) of the long MD simulations carried out in the present study. The % shown in parentheses in the Equil Ebind corresponds to the variation from the Relax value.