Effect of H3O+ on the Structure and Dynamics of Water at the Interface with Phospholipid Bilayers.

Deplazes, E; Sarrami, F; Poger, D

Effect of H3O+ on the Structure and Dynamics of Water at the Interface with Phospholipid Bilayers.

Deplazes, E

Sarrami, F Poger, D

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Publisher:: AMER CHEMICAL SOC
Publication Type:: Journal Article
Citation:: The journal of physical chemistry. B, 2020, 124, (8), pp. 1361-1373
Issue Date:: 2020-02-14

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Field	Value	Language
dc.contributor.author	Deplazes, E https://orcid.org/0000-0003-2052-5536
dc.contributor.author	Sarrami, F
dc.contributor.author	Poger, D
dc.date.accessioned	2020-11-03T00:58:50Z
dc.date.available	2021-02-14T18:03:09Z
dc.date.issued	2020-02-14
dc.identifier.citation	The journal of physical chemistry. B, 2020, 124, (8), pp. 1361-1373
dc.identifier.issn	1520-6106
dc.identifier.issn	1520-5207
dc.identifier.uri	http://hdl.handle.net/10453/143707
dc.description.abstract	This study investigates the effect of hydronium ions (H3O+) on the structure and dynamics of water at the interface of a phospholipid bilayer using molecular dynamics simulations of a POPC bilayer in the presence and absence of H3O+ ions. From these simulations, the survival probability, hydrogen bond lifetimes, orientation relaxation, and angular distribution of interfacial water, at increasing distances from the membrane surface, were calculated. Simulations of POPC in the absence of H3O+ ions reproduce previously reported deviations of interfacial water from the properties of bulk water. Our results show that in the presence of H3O+, these deviations are even more pronounced with the strongest effects seen in the survival probability and orientation relaxation. To further investigate the effect of the H3O+-induced reduction of area per lipid on interfacial water, we carried out simulations where H3O+ ions were removed, but the area per lipid was fixed to the values seen in the presence of H3O+. The combined findings from our study suggest that the presence of H3O+ ions affects the properties of interfacial water, accentuates the deviation from bulk properties, and extends the long-range effect of these deviations further away from the membrane surface.
dc.format	Print-Electronic
dc.language	eng
dc.publisher	AMER CHEMICAL SOC
dc.relation.ispartof	The journal of physical chemistry. B
dc.relation.isbasedon	10.1021/acs.jpcb.9b10169
dc.rights	This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The journal of physical chemistry. B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].”
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	02 Physical Sciences, 03 Chemical Sciences, 09 Engineering
dc.title	Effect of H3O+ on the Structure and Dynamics of Water at the Interface with Phospholipid Bilayers.
dc.type	Journal Article
utslib.citation.volume	124
utslib.location.activity	United States
utslib.for	02 Physical Sciences
utslib.for	03 Chemical Sciences
utslib.for	09 Engineering
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
utslib.copyright.status	open_access	*
dc.date.updated	2020-11-03T00:58:43Z
pubs.issue	8
pubs.publication-status	Published
pubs.volume	124
utslib.citation.issue	8

Abstract:

This study investigates the effect of hydronium ions (H3O+) on the structure and dynamics of water at the interface of a phospholipid bilayer using molecular dynamics simulations of a POPC bilayer in the presence and absence of H3O+ ions. From these simulations, the survival probability, hydrogen bond lifetimes, orientation relaxation, and angular distribution of interfacial water, at increasing distances from the membrane surface, were calculated. Simulations of POPC in the absence of H3O+ ions reproduce previously reported deviations of interfacial water from the properties of bulk water. Our results show that in the presence of H3O+, these deviations are even more pronounced with the strongest effects seen in the survival probability and orientation relaxation. To further investigate the effect of the H3O+-induced reduction of area per lipid on interfacial water, we carried out simulations where H3O+ ions were removed, but the area per lipid was fixed to the values seen in the presence of H3O+. The combined findings from our study suggest that the presence of H3O+ ions affects the properties of interfacial water, accentuates the deviation from bulk properties, and extends the long-range effect of these deviations further away from the membrane surface.

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http://hdl.handle.net/10453/143707