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

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

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)
314 Downloads (Pure)


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.

Original languageEnglish
Article number135102
Pages (from-to)135102-1 - 135102 - 13
JournalJournal of Chemical Physics
Issue number13
Early online date3 Apr 2018
Publication statusPublished - 7 Apr 2018


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