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Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion
Forschungszentrum Julich, Computat Biomed IAS5 INM9, Julich, Germany.;Rhein Westfal TH Aachen, Aachen, Germany.
Johannes Kepler Univ Linz, Inst Biophys, Linz, Austria..
Johannes Kepler Univ Linz, Inst Biophys, Linz, Austria..
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2018 (English)In: PLoS ONE, ISSN 1932-6203, E-ISSN 1932-6203, Vol. 13, no 2, article id e0193454Article in journal (Refereed) Published
Abstract [en]

Proton transport at water/membrane interfaces plays a fundamental role for a myriad of bioenergetic processes. Here we have performed ab initio molecular dynamics simulations of proton transfer along two phosphatidylcholine bilayers. As found in previous theoretical studies, the excess proton is preferably located at the water/membrane interface. Further, our simulations indicate that it interacts not only with phosphate head groups, but also with water molecules at the interfaces. Interfacial water molecules turn out to be oriented relative to the lipid bilayers, consistently with experimental evidence. Hence, the specific water-proton interaction may help explain the proton mobility experimentally observed at the membrane interface.

Place, publisher, year, edition, pages
PUBLIC LIBRARY SCIENCE , 2018. Vol. 13, no 2, article id e0193454
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Physical Chemistry Biophysics
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URN: urn:nbn:se:uu:diva-351395DOI: 10.1371/journal.pone.0193454ISI: 000426049500110PubMedID: 29474432OAI: oai:DiVA.org:uu-351395DiVA, id: diva2:1209933
Available from: 2018-05-24 Created: 2018-05-24 Last updated: 2018-05-24Bibliographically approved

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