Supplementary material for Chong et al. (1999) Proc. Natl. Acad. Sci. USA 96 (25), 14330-14335.
Table 7.
Energetic analysis of the 48G7 germ line antibody-hapten complex formation
| Antibody | Hapten | Complex |
| Complex formation | ||||
<Eelec> | -12281.5 | (3.3) | 13.1 | (0.4) | -12573.3 | (4.1) | <DEelec> | -304.9 | (2.5) |
<Evdw> | -1993.1 | (1.9) | 7.0 | (0.2) | -2022.0 | (2.0) | <DEvdw> | -35.9 | (0.5) |
<Eint> | 3628.6 | (2.7) | 25.0 | (0.5) | 3653.5 | (2.8) | <DEint> | 0.0 | (0.0) |
<EMM> | -10646.1 | (3.5) | 45.1 | (0.7) | -10941.9 | (3.6) | <DEMM> | -340.8 | (2.4) |
G np | 107.6 | (0.0) | 3.6 | (0.0) | 106.8 | (0.0) | DGnp | -4.4 | (0.0) |
G PB | -4617.8 | (3.1) | -212.8 | (0.3) | -4513.0 | (4.0) | D GPB | 317.7 | (2.2) |
G solv | -4511.5 | (3.9) | -209.3 | (0.3) | -4407.4 | (3.9) | DGsolv | 313.3 | (2.2) |
G elec,tot | -16900.6 | (2.2) | -199.7 | (0.2) | -17086.3 | (2.5) | DGelec,tot | 12.8 | (0.9) |
G tot | -15157.6 | (2.8) | -164.2 | (0.4) | -15349.3 | (2.7) | DGtot | -27.5 | (0.6) |
-TS | -1176.5 |
| -45.4 |
| -1203.5 |
| -TDS | 18.4 |
|
G bind | -16334.1 |
| -209.6 |
| -16552.8 |
| DGbind | -9.1 |
|
Shown are energetic contributions for the complex formation along with contributions to the unbound antibody, unbound hapten, and antibody-hapten complex states. Note that the internal (bonds, angles, dihedrals) components of the molecular-mechanical energies (<Eint> values) cancel out on complex formation. See Table 1 legend for definitions of the energetic components.