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On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution
On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution

The atomic-scale structure of the phosphocholine (PC) headgroup in 30 mol. % propylene glycol (PG) in an aqueous solution has been investigated using a combination of neutron diffraction with isotopic substitution experiments and computer simulation techniques - molecular dynamics and empirical potential structure refinement. Here, the hydration of the PC headgroup remains largely intact compared with the hydration of this group in a bilayer and in a bulk water solution, with the PG molecules showing limited interactions with the headgroup. When direct PG interactions with PC do occur, they are most likely to coordinate to the N(CH3)3+ motifs. Further, PG does not affect the bulk water structure and the addition of PC does not perturb the PG-solvent interactions. This suggests that the reason why PG is able to penetrate into membranes easily is that it does not form strong-hydrogen bonding or electrostatic interactions with the headgroup allowing it to easily move across the membrane barrier.

0021-9606
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Al-Badri, Mohamed Ali
026ff72b-6c1d-4d1f-9408-50d4b1e1b1e9
Ziolek, Robert M.
4b64a4cf-98fa-48dc-bb12-33774b47039f
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Al-Badri, Mohamed Ali
026ff72b-6c1d-4d1f-9408-50d4b1e1b1e9
Ziolek, Robert M.
4b64a4cf-98fa-48dc-bb12-33774b47039f
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502

Rhys, Natasha H., Al-Badri, Mohamed Ali, Ziolek, Robert M., Gillams, Richard J., Collins, Louise E., Lawrence, M. Jayne, Lorenz, Christian D. and McLain, Sylvia E. (2018) On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution. The Journal of Chemical Physics, 148 (13), [135102]. (doi:10.1063/1.5024850).

Record type: Article

Abstract

The atomic-scale structure of the phosphocholine (PC) headgroup in 30 mol. % propylene glycol (PG) in an aqueous solution has been investigated using a combination of neutron diffraction with isotopic substitution experiments and computer simulation techniques - molecular dynamics and empirical potential structure refinement. Here, the hydration of the PC headgroup remains largely intact compared with the hydration of this group in a bilayer and in a bulk water solution, with the PG molecules showing limited interactions with the headgroup. When direct PG interactions with PC do occur, they are most likely to coordinate to the N(CH3)3+ motifs. Further, PG does not affect the bulk water structure and the addition of PC does not perturb the PG-solvent interactions. This suggests that the reason why PG is able to penetrate into membranes easily is that it does not form strong-hydrogen bonding or electrostatic interactions with the headgroup allowing it to easily move across the membrane barrier.

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More information

e-pub ahead of print date: 3 April 2018
Published date: 7 April 2018

Identifiers

Local EPrints ID: 434672
URI: http://eprints.soton.ac.uk/id/eprint/434672
ISSN: 0021-9606
PURE UUID: e67503aa-7c0c-4344-a04e-b44fbd6b5c7a
ORCID for Richard J. Gillams: ORCID iD orcid.org/0000-0002-8597-8723

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Date deposited: 04 Oct 2019 16:30
Last modified: 17 Dec 2019 01:27

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Contributors

Author: Natasha H. Rhys
Author: Mohamed Ali Al-Badri
Author: Robert M. Ziolek
Author: Richard J. Gillams ORCID iD
Author: Louise E. Collins
Author: M. Jayne Lawrence
Author: Christian D. Lorenz
Author: Sylvia E. McLain

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