TABLE 3.
Various average properties from the M2-TMP simulations
| Energy(kcal/mol)
|
||||
|---|---|---|---|---|
| Oligomer | W | Uvdw | ΔGnp | Welec |
| Monomer | −118.1 ± 14.8 | −58.6 ± 7.3 | 18.2 ± 2.0 | −497.0 ± 8.5 |
| Dimer | −147.0 ± 15.4 | −81.5 ± 8.2 | 22.5 ± 2.3 | −506.5 ± 8.7 |
| Trimer | −158.0 ± 15.7 | −89.1 ± 8.4 | 18.9 ± 1.7 | −505.9 ± 9.0 |
| Tetramer | −157.5 ± 15.0 | −95.9 ± 8.7 | 19.8 ± 1.8 | −503.3 ± 9.5 |
| Pentamer | −166.8 ± 15.2 | −102.8 ± 9.1 | 19.1 ± 1.9 | −504.5 ± 10.8 |
| Hexamer | −170.7 ± 15.1
|
−102.8 ± 7.9
|
19.0 ± 2.1
|
−508.9 ± 10.1
|
| ΔW
|
ΔUvdw
|
ΔΔGnp
|
ΔWelec
|
|
| Monomer/dimer | −28.9 | −22.9 | 4.3 | −9.5 |
| Dimer/trimer | −11.0 | −7.6 | −3.6 | 0.6 |
| Trimer/tetramer | 0.5 | −6.8 | 0.9 | 2.6 |
| Tetramer/pentamer | −9.3 | −6.9 | −0.7 | −1.2 |
| Pentamer/hexamer | −3.9 | 0 | −0.1 | −4.4 |
All the energy terms are defined in Table 2.