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Solvation and hydration of the ceramide headgroup in a non-polar solution

Solvation and hydration of the ceramide headgroup in a non-polar solution
Solvation and hydration of the ceramide headgroup in a non-polar solution

The microscopic hydration of the ceramide headgroup has been determined using a combination of experimental - both NMR and neutron diffraction techniques and computational techniques - empirical potential structure refinement (EPSR) and molecular dynamics (MD). The addition of water to ceramide in chloroform solutions disrupts the chloroform solvation of the ceramide headgroup, and the water forms distinct pockets of density. Specifically, water is observed to preferentially hydrate the two hydroxyl groups and the carbonyl oxygen over the amide NH motif. Further assessment of the location and orientation of the water molecules bound to the ceramide headgroup makes it clear that the strongly solvated carbonyl moiety of the amide bond creates an anchor from which water molecules can bridge via hydrogen bonding interactions to the hydroxyl groups. Moreover, a significant difference in the hydration of the two hydroxyl groups indicates that water molecules are associated with the headgroup in such a way that they bridge between the carbonyl motif and the nearest neighbor hydroxyl group. (Figure Presented).

1520-6106
128-139
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Busto, Jon V.
8d1a6a61-7e99-40e0-ab7d-3992e53e9b3d
Busch, Sebastian
f133d9c5-a87a-4597-a33a-613cc3b472e6
Goñi, Félix M.
ac84656a-281b-4c70-9162-f0fdb05e7b39
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Busto, Jon V.
8d1a6a61-7e99-40e0-ab7d-3992e53e9b3d
Busch, Sebastian
f133d9c5-a87a-4597-a33a-613cc3b472e6
Goñi, Félix M.
ac84656a-281b-4c70-9162-f0fdb05e7b39
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502

Gillams, Richard J., Busto, Jon V., Busch, Sebastian, Goñi, Félix M., Lorenz, Christian D. and McLain, Sylvia E. (2014) Solvation and hydration of the ceramide headgroup in a non-polar solution. Journal of Physical Chemistry B, 119 (1), 128-139. (doi:10.1021/jp5107789).

Record type: Article

Abstract

The microscopic hydration of the ceramide headgroup has been determined using a combination of experimental - both NMR and neutron diffraction techniques and computational techniques - empirical potential structure refinement (EPSR) and molecular dynamics (MD). The addition of water to ceramide in chloroform solutions disrupts the chloroform solvation of the ceramide headgroup, and the water forms distinct pockets of density. Specifically, water is observed to preferentially hydrate the two hydroxyl groups and the carbonyl oxygen over the amide NH motif. Further assessment of the location and orientation of the water molecules bound to the ceramide headgroup makes it clear that the strongly solvated carbonyl moiety of the amide bond creates an anchor from which water molecules can bridge via hydrogen bonding interactions to the hydroxyl groups. Moreover, a significant difference in the hydration of the two hydroxyl groups indicates that water molecules are associated with the headgroup in such a way that they bridge between the carbonyl motif and the nearest neighbor hydroxyl group. (Figure Presented).

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Published date: 12 December 2014

Identifiers

Local EPrints ID: 434256
URI: http://eprints.soton.ac.uk/id/eprint/434256
ISSN: 1520-6106
PURE UUID: 13a1e6c0-0210-4f8a-828c-195d7f3544d3
ORCID for Richard J. Gillams: ORCID iD orcid.org/0000-0002-8597-8723

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Date deposited: 18 Sep 2019 16:30
Last modified: 07 Oct 2020 02:15

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Contributors

Author: Richard J. Gillams ORCID iD
Author: Jon V. Busto
Author: Sebastian Busch
Author: Félix M. Goñi
Author: Christian D. Lorenz
Author: Sylvia E. McLain

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