Table 5. Nearest neighbors for the micelle oxygens.
The micelle oxygen atoms are labeled as it followed: O1 and O7 are the acetalic oxygens, O5 and O10 are the maltose ring oxygens and all the remaining are hydroxyl oxygens (see Figure 1). Also, Δβ-α is the difference in the average number of nearest neighbors between the β- and α-anomers. The values have been obtained by integrating the Ox-Ow pair correlation functions g(r) up to the first minimum at around r≈3.5 Å. Total GlcA and Total GlcB give the average nearest neighbors for the outermost and innermost glucose unit of the molecule, respectively.
| Force field | CHARMM-K | CHARMM-Opt | GLYCAM06 | ||||||
|---|---|---|---|---|---|---|---|---|---|
| 〈nOx−Ow〉 | α-C12G2 | β-C12G2 | Δα→β | α-C12G2 | β-C12G2 | Δα→β | α-C12G2 | β-C12G2 | Δα→β |
| O1-Ow | 0.7 | 0.8 | 0.1 | 0.5 | 0.5 | 0.0 | 0.5 | 0.4 | -0.1 |
| O2-Ow | 2.3 | 2.7 | 0.4 | 2.5 | 2.3 | -0.2 | 2.1 | 2.6 | 0.5 |
| O3-Ow | 3.6 | 3.7 | 0.1 | 2.9 | 3.2 | 0.3 | 3.0 | 3.4 | 0.4 |
| O4-Ow | 2.0 | 2.6 | 0.6 | 2.3 | 2.6 | 0.3 | 1.9 | 2.4 | 0.5 |
| O5-Ow | 1.1 | 1.3 | 0.2 | 1.3 | 1.0 | -0.3 | 1.3 | 1.0 | -0.3 |
| O6-Ow | 3.1 | 2.5 | -0.6 | 2.6 | 2.3 | -0.3 | 3.2 | 2.4 | -0.8 |
| Total GlcA | 12.8 | 13.6 | 0.8 | 12.1 | 11.9 | -0.2 | 12.0 | 12.2 | +0.2 |
| O7-Ow | 0.2 | 0.5 | 0.3 | 0.3 | 0.3 | 0.0 | 0.2 | 0.4 | 0.2 |
| O8-Ow | 2.4 | 1.9 | -0.5 | 1.9 | 1.6 | -0.3 | 1.7 | 1.5 | -0.2 |
| O9-Ow | 2.4 | 2.0 | -0.4 | 2.2 | 1.8 | -0.4 | 2.2 | 1.6 | -0.6 |
| O10-Ow | 0.8 | 0.9 | 0.1 | 0.7 | 0.6 | -0.1 | 0.6 | 0.8 | 0.2 |
| O11-Ow | 2.0 | 1.7 | -0.3 | 1.7 | 1.6 | -0.1 | 1.8 | 1.3 | -0.5 |
| Total GlcB | 7.8 | 7.0 | -0.8 | 6.8 | 5.9 | -0.9 | 6.5 | 5.6 | -0.9 |