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On the hydration of the phosphocholine headgroup in aqueous solution
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10.1063/1.3488998
/content/aip/journal/jcp/133/14/10.1063/1.3488998
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3488998
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Molecular structure of .

Image of FIG. 2.
FIG. 2.

Neutron diffraction data (crosses) and EPSR fit to the data (lines). The difference between data and fit are also shown as lines for each data set. The data, fits, and differences have been offset vertically for clarity.

Image of FIG. 3.
FIG. 3.

Onium group-water correlations where the solid line represents the EPSR data and the dot-dash line represents the MD simulations.

Image of FIG. 4.
FIG. 4.

SDFs for water around lipid group at the distance range indicated where (a) shows the top 90% of water molecules in this region and (b) shows the top 25% of water molecules at this distance. Only the carbon atoms of the methyl groups are depicted as the methyl hydrogens have been omitted for clarity.

Image of FIG. 5.
FIG. 5.

OCFs for water around lipid group at the distance range of 2.5–4.05 Å at specified locations relative to the SDF distribution shell shown in Fig. 4(a). (a) shows the top 90% of the orientational distribution and has been rotated by 90° for clarity and (b) and (c) have not been rotated and show the top 35% of the orientations. Further, in each panel the central water molecule is oriented toward its most likely average position.

Image of FIG. 6.
FIG. 6.

Distributions of the orientation angles ( and ) of the water molecules around the group at the distance range (a) 2.5–4.05 Å and (b) 4.05–5.0 Å from the nitrogen atom.

Image of FIG. 7.
FIG. 7.

hydrogen-water correlations where the solid line represents the EPSR data and the dot-dash line represents the MD simulations.

Image of FIG. 8.
FIG. 8.

Phosphate group-water correlations where the solid line represents the EPSR data and the dot-dash line represents the MD simulations.

Image of FIG. 9.
FIG. 9.

SDFs for water around lipid group at the distance range indicated where (a) shows the top 70% of the water molecules in the surrounding shell and (b) shows the top 50% of the water molecules in the surrounding shell.

Image of FIG. 10.
FIG. 10.

OCFs for water around group at the distance range of 2.5–3.8 Å at specified locations relative to the SDF distribution shell shown in Fig. 9(a). In each case the top 70% of water molecules are shown and in each panel the central water molecule is oriented toward its most likely position.

Image of FIG. 11.
FIG. 11.

Distributions of the orientation angles ( and ) of the water molecules around the group at the distance range (a) 2.5–3.8 Å and (b) 3.8–4.5 Å from the phosphate atom.

Image of FIG. 12.
FIG. 12.

Glycerol oxygen atoms-water correlations where the solid line represents the EPSR data and the dot-dash line represents the MD simulations.

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/content/aip/journal/jcp/133/14/10.1063/1.3488998
2010-10-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the hydration of the phosphocholine headgroup in aqueous solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3488998
10.1063/1.3488998
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