Table 2.
AM1 CM2 partial atomic charges for the esters of the model compounds and differences in charges in the larger model compounds and in individual lipid molecules.
| Methylacetate | Glycerol-phosphate | Full lipids extracted from the bilayer (gas phase) | Lipids in the bilayer/water environment | |||
|---|---|---|---|---|---|---|
| sn | FF | q(average) | q(stddev) | Δq | Δq | Δq |
| sn-2 C2 | C22 | −0.209 | 0.026 | 0.033 | 0.075 | 0.073 |
| sn-2 C1 | C21 | 0.483 | 0.013 | −0.015 | −0.017 | 0.005 |
| sn-2 O2 | O22 | −0.424 | 0.021 | −0.039 | −0.038 | −0.042 |
| sn-2 O1 | O21 | −0.355 | 0.015 | 0.023 | 0.032 | 0.032 |
| CG2 | C2 | 0.036 | 0.014 | 0.007 | 0.000 | −0.001 |
| sn-1 C2 | C32 | 0.034 | 0.074 | 0.072 | ||
| sn-1 C1 | C31 | −0.006 | −0.018 | 0.005 | ||
| sn-1 O2 | O32 | −0.048 | −0.032 | −0.046 | ||
| sn-1 O1 | O31 | 0.037 | 0.030 | 0.031 | ||
| CG1 | C3 | 0.018 | −0.003 | −0.001 | ||
Δq values calculated relative to the average charges for the small model compound (MAS). Calculation of average charges for MAS, Glycerolphosphate and the full lipids in both the gas and bilayer/water phases is described in the legend of Table S1 in the Supporting Information.