Molecular electrometer and binding of cations to phospholipid bilayers

Show full item record



Permalink

http://hdl.handle.net/10138/229740

Citation

Catte , A , Girych , M , Javanainen , M , Loison , C , Melcr , J , Miettinen , M S , Monticelli , L , Maatta , J , Oganesyan , V S , Ollila , O H S , Tynkkynen , J & Vilov , S 2016 , ' Molecular electrometer and binding of cations to phospholipid bilayers ' , Physical Chemistry Chemical Physics , vol. 18 , no. 47 , pp. 32560-32569 . https://doi.org/10.1039/c6cp04883h

Title: Molecular electrometer and binding of cations to phospholipid bilayers
Author: Catte, Andrea; Girych, Mykhailo; Javanainen, Matti; Loison, Claire; Melcr, Josef; Miettinen, Markus S.; Monticelli, Luca; Maatta, Jukka; Oganesyan, Vasily S.; Ollila, O. H. Samuli; Tynkkynen, Joona; Vilov, Sergey
Other contributor: University of Helsinki, Department of Physics
Date: 2016
Language: eng
Number of pages: 10
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c6cp04883h
URI: http://hdl.handle.net/10138/229740
Abstract: 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.
Subject: ATOM FORCE-FIELD
FREE-ENERGY PERTURBATION
LIPID-MEMBRANES
DYNAMICS SIMULATIONS
PHOSPHATIDYLCHOLINE BILAYERS
AQUEOUS-SOLUTIONS
COMPUTER-SIMULATIONS
MAGNETIC-RESONANCE
DIPOLAR COUPLINGS
SODIUM-CHLORIDE
116 Chemical sciences
114 Physical sciences
Rights:


Files in this item

Total number of downloads: Loading...

Files Size Format View
LIPIDionINTERACT.pdf 1.639Mb PDF View/Open

This item appears in the following Collection(s)

Show full item record