Journal Article

FZJ-2018-01994

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

Nguyen, T. H. ; Zhang, C. (Corresponding author)FZJ* ; Weichselbaum, E. ; Knyazev, D. G. ; Pohl, P. ; Carloni, P. (Corresponding author)FZJ*

2018
PLoS Lawrence, Kan.

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Please use a persistent id in citations: http://hdl.handle.net/2128/17724  doi:10.1371/journal.pone.0193454

Abstract: 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.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)

Appears in the scientific report 2018

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Database coverage:
; ; ; ; BIOSIS Previews ; DOAJ Seal ; Ebsco Academic Search ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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