On the hydration of DOPE in solution

Natasha H Rhys, Imogen B Duffy, Christopher L Sowden, Christian D Lorenz, Sylvia E McLain

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
275 Downloads (Pure)


The atomic-scale hydration structure around the 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE) headgroup in a chloroform/water solution has been investigated using neutron diffraction enhanced by isotopic substitution and NMR, coupled with empirical potential structure refinement and molecular dynamics simulations. The results obtained show the preferential binding sites for water molecules on the DOPE headgroups, with the most predominant interactions being with the ammonium and phosphate groups. Interestingly, the level of hydration, as well as the association of DOPE molecules, varies according to the simulation method used. The results here suggest the presence of a tight water network around these lipid headgroups that could affect the permeability of the membrane for lipid-mediated diffusion.

Original languageEnglish
Article number115104
Pages (from-to)115104
JournalThe Journal of chemical physics
Issue number11
Early online date20 Mar 2019
Publication statusPublished - 21 Mar 2019


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