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

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. Journal of Chemical Physics, 148 (13), [135102]. (doi:10.1063/1.5024850).

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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Contributors

Author: Richard J. Gillams

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