Molecular electrometer and binding of cations to phospholipid bilayers

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00469690" target="_blank" >RIV/61388963:_____/16:00469690 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c6cp04883h" target="_blank" >http://dx.doi.org/10.1039/c6cp04883h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6cp04883h" target="_blank" >10.1039/c6cp04883h</a>

Result language

angličtina

Original language name

Molecular electrometer and binding of cations to phospholipid bilayers

Original language description

Despite the vast amount of experimental and theoretical studies on the binding affinity of cations -especially the biologically relevant Na+ and Ca2+ - for phospholipid bilayers, there is no consensus in the literature. Here we show that by interpreting changes in the choline headgroup order parameters according to the 'molecular electrometer' concept [Seelig et al., Biochemistry, 1987, 26, 7535], one can directly compare the ion binding affinities between simulations and experiments. Our findings strongly support the view that in contrast to Ca2+ and other multivalent ions, Na+ and other monovalent ions (except Li+) do not specifically bind to phosphatidylcholine lipid bilayers at sub-molar concentrations. However, the Na+ binding affinity was overestimated by several molecular dynamics simulation models, resulting in artificially positively charged bilayers and exaggerated structural effects in the lipid headgroups. While qualitatively correct headgroup order parameter response was observed with Ca2+ binding in all the tested models, no model had sufficient quantitative accuracy to interpret the Ca2+: lipid stoichiometry or the induced atomistic resolution structural changes. All scientific contributions to this open collaboration work were made publicly, using nmrlipids. blogspot.fi as the main communication platform.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

18

Issue of the periodical within the volume

47

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

32560-32569

UT code for WoS article

000390436800062

EID of the result in the Scopus database

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