Table 2.
Bb-Bb interaction energies (kJ·mol-1)
| FGG |
WGG |
YGG |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| conformer | Pb0-Pb3† | Pb0-Pb2† | Pb1-Pb3† | Pb0-Pb3† | Pb0-Pb2† | Pb1-Pb3† | Pb0-Pb3† | Pb0-Pb2† | Pb1-Pb3† |
| 0 | -4.4 | -18.5‡ | -18.6 | -3.0 | -17.9 | -19.7 | -3.8 | -18.1 | -19.2 |
| 1 | 1.1 | -20.3 | -19.5 | -0.8 | -1.4 | -19.7 | -1.0 | -21.1 | -18.3 |
| 2 | 0.0 | -20.6 | -19.1 | 0.0 | -20.1 | -19.1 | -3.1 | -18.6 | -19.1 |
| 3 | -1.4 | -20.9 | -20.0 | 0.3 | -3.7 | -19.4 | -2.7 | -18.9 | -19.8 |
| 4 | -17.9 | 1.2 | -2.2 | -0.3 | -0.6 | -19.6 | -5.2 | -19.3 | -19.2 |
| 5 | -0.2 | -1.5 | -19.4 | -6.8 | -19.3 | -19.9 | -0.7 | -21.1 | -20.5 |
| 6 | -1.5 | -19.4 | -2.9 | -3.6 | 0.7 | -19.3 | -18.8§ | -18.3§ | -2.8 |
| 7 | -1.8 | -19.7 | -2.9 | -2.3 | -19.4 | -2.7 | 1.8 | -3.2 | -19.6 |
| 8 | -1.2 | -20.0 | -3.5 | -4.9 | -3.1 | -19.5 | -0.4 | -19.9 | -16.5 |
| 9 | 1.2 | -2.1 | -18.3 | -1.6 | -21.2 | -19.5 | 1.3 | -21.2 | -20.4 |
| average | -2.6 | -14.2 | -12.6 | -2.3 | -10.6 | -17.9 | -3.3 | -18.0 | -17.5 |
†
the peptide bonds are modeled as acetamide (Figure 1b).
‡
interaction energies of H-bonds are shown in bold.
§
a bifurcated H-bond where the C0 carbonyl oxygen is the acceptor atom and the N3 and N4 hydrogens are the donor atoms; a special fragmentation was used (Supplementary material, Figure 2S).