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Effect of ions on a dipalmitoyl phosphatidylcholine bilayer. A molecular dynamics simulation study
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical Biological Physics.ORCID iD: 0000-0002-7448-4664
2008 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, no 5, 1397-1408 p.Article in journal (Refereed) Published
Abstract [en]

The effect of physiological concentrations of different chlorides on the structure of a dipalmitoyl phosphatidylcholine (DPPC) bilayer has been investigated through atomistic molecular dynamics simulations. These calculations provide support to the concept that Li+, Na+, Ca2+, Mg2+, Sr2+, Ba2+, and Ac3+, but not K+, bind to the lipid-head oxygens. Ion binding exhibits an influence on lipid order, area per lipid, orientation of the lipid head dipole, the charge distribution in the system, and therefore the electrostatic potential across the head-group region of the bilayer. These structural effects are sensitive to the specific characteristics of each cation, i.e., radius, charge, and coordination properties. These results provide evidence aimed at shedding some light into the apparent contradictions among different studies reported recently regarding the ordering effect of ions on zwitterionic phosphatidylcholine lipid bilayers.

Place, publisher, year, edition, pages
2008. Vol. 112, no 5, 1397-1408 p.
URN: urn:nbn:se:kth:diva-17285DOI: 10.1021/jp073897wISI: 000252814700011ScopusID: 2-s2.0-39649091441OAI: diva2:335328
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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