Table 2. Average dimensions and shapes of the six micelles.
〈…〉 stands for the ensemble average. Values with M and HC subscripts were computed by including all the micelle atoms and those of the hydrophobic core, respectively. The radii of gyration and the semi-axis lengths were computed using the inertia tensor (e.g. see ref.79) and the main text for details. 〈lpl〉 is the average polar layer thickness of the micelle in Å. The statistical errors (maximum errors) are always lower than 0.1 Å, 0.8 Å and 0.3 Å for the Rg, semi-axis lengths and polar layer thickness, respectively.
| Force field | Micelle | 〈Rg〉 | 〈aM〉 | 〈bM〉 | 〈cM〉 | 〈aM/cM〉 | 〈aHC〉 | 〈bHC〉 | 〈cHC〉 | 〈lpl〉 |
|---|---|---|---|---|---|---|---|---|---|---|
| CHARMM-K | α-C12G2 | 20.5 | 28.4 | 25.6 | 23.8 | 1.20 | 22.1 | 19.1 | 16.5 | 6.7 |
| β-C12G2 | 26.4 | 38.8 | 34.7 | 28.1 | 1.38 | 33.1 | 27.3 | 20.0 | 7.2 | |
| CHARMM-Opt | α-C12G2 | 20.2 | 27.8 | 26.1 | 24.3 | 1.14 | 21.5 | 19.1 | 16.7 | 7.0 |
| β-C12G2 | 25.4 | 38.1 | 33.0 | 26.5 | 1.43 | 30.6 | 24.8 | 19.3 | 7.7 | |
| GLYCAM06 | α-C12G2 | 20.0 | 28.4 | 25.5 | 23.1 | 1.23 | 22.3 | 18.6 | 16.5 | 6.5 |
| β-C12G2 | 25.2 | 37.2 | 32.0 | 30.1 | 1.38 | 30.1 | 24.4 | 19.2 | 7.2 |