The effect of hydronium ions on the structure of phospholipid membranes

Deplazes, E; Poger, D; Cornell, B; Cranfield, CG

The effect of hydronium ions on the structure of phospholipid membranes

Deplazes, E

Poger, D Cornell, B

Cranfield, CG

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Publication Type:: Journal Article
Citation:: Physical Chemistry Chemical Physics, 2017, 20 (1), pp. 357 - 366
Issue Date:: 2017-01-01

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Field	Value	Language
dc.contributor.author	Deplazes, E https://orcid.org/0000-0003-2052-5536	en_US
dc.contributor.author	Poger, D	en_US
dc.contributor.author	Cornell, B https://orcid.org/0000-0003-4166-3241	en_US
dc.contributor.author	Cranfield, CG https://orcid.org/0000-0003-3608-5440	en_US
dc.date.issued	2017-01-01	en_US
dc.identifier.citation	Physical Chemistry Chemical Physics, 2017, 20 (1), pp. 357 - 366	en_US
dc.identifier.issn	1463-9076	en_US
dc.identifier.uri	http://hdl.handle.net/10453/121372
dc.description.abstract	© 2017 the Owner Societies. This work seeks to identify the mechanisms by which hydronium ions (H3O+) modulate the structure of phospholipid bilayers by studying the interactions of H3O+ with phospholipids at the molecular level. For this, we carried out multiple microsecond-long unrestrained molecular dynamics (MD) simulations of a POPC bilayer at different H3O+ concentrations. The results show that H3O+ accumulates at the membrane surface where it displaces water and forms strong and long-lived hydrogen bonds with the phosphate and carbonyl oxygens in phospholipids. This results in a concentration-dependent reduction of the area per lipid and an increase in bilayer thickness. This study provides an important molecular-level insight into the mechanism of how H3O+ modulates the structure of biological membranes and is a critical step towards a better understanding of the effect of low pH on mammalian and bacterial membranes.	en_US
dc.relation.ispartof	Physical Chemistry Chemical Physics	en_US
dc.relation.isbasedon	10.1039/c7cp06776c	en_US
dc.subject.classification	Chemical Physics	en_US
dc.subject.mesh	Water	en_US
dc.subject.mesh	Onium Compounds	en_US
dc.subject.mesh	Lipid Bilayers	en_US
dc.subject.mesh	Phospholipids	en_US
dc.subject.mesh	Phosphatidylcholines	en_US
dc.subject.mesh	Hydrogen Bonding	en_US
dc.subject.mesh	Molecular Dynamics Simulation	en_US
dc.title	The effect of hydronium ions on the structure of phospholipid membranes	en_US
dc.type	Journal Article
utslib.citation.volume	1	en_US
utslib.citation.volume	20	en_US
utslib.for	0304 Medicinal and Biomolecular Chemistry	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Life Sciences
pubs.organisational-group	/University of Technology Sydney/Strength - CHT - Health Technologies
pubs.organisational-group	/University of Technology Sydney/Strength - IBMD - Initiative for Biomedical Devices
utslib.copyright.status	open_access
pubs.issue	1	en_US
pubs.publication-status	Published	en_US
pubs.volume	20	en_US

Abstract:

© 2017 the Owner Societies. This work seeks to identify the mechanisms by which hydronium ions (H3O+) modulate the structure of phospholipid bilayers by studying the interactions of H3O+ with phospholipids at the molecular level. For this, we carried out multiple microsecond-long unrestrained molecular dynamics (MD) simulations of a POPC bilayer at different H3O+ concentrations. The results show that H3O+ accumulates at the membrane surface where it displaces water and forms strong and long-lived hydrogen bonds with the phosphate and carbonyl oxygens in phospholipids. This results in a concentration-dependent reduction of the area per lipid and an increase in bilayer thickness. This study provides an important molecular-level insight into the mechanism of how H3O+ modulates the structure of biological membranes and is a critical step towards a better understanding of the effect of low pH on mammalian and bacterial membranes.

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http://hdl.handle.net/10453/121372