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• W1994702990 endingPage "582" @default.
• W1994702990 startingPage "573" @default.
• W1994702990 abstract "We have performed molecular dynamics simulations to investigate the structure and dynamics of charged bilayers as well as the distribution of counterions at the bilayer interface. For this, we have considered the negatively charged di-myristoyl-phosphatidyl-glycerol (DMPG) and di-myristoyl-phosphatidyl-serine (DMPS) bilayers as well as a protonated di-myristoyl-phosphatidyl-serine (DMPSH) bilayer. We were particularly interested in calcium ions due to their important role in biological systems. Simulations performed in the presence of calcium ions (DMPG, DMPS) or sodium ions (DMPS) were run for 45-60 ns. Simulation results for DMPG are compared with fluorescence measurements. The average areas per molecule were 47.4+/-0.5 A2 (DMPG with calcium), 47.3+/-0.5 A2 (DMPS with calcium), 51.3+/-1.0 A2 (DMPS with sodium) and 45.3+/-0.5 A2 (DMPSH). The structure of the negatively charged lipids is significantly affected by the counterions, where calcium ions have a more pronounced effect than sodium ions. Calcium ions were found to be tightly bound to the anionic groups of the lipid molecules and as such appear to constitute an integral part of the membrane interface on nanoseconds time scales. In contrast to sodium ions, calcium ions are localised in a narrow (approximately 10 A) band around the phosphate group. The interaction of calcium with the lipid molecules enhances the molecular packing of the PG and PS lipids. This observation is in good agreement with emission spectra of the membrane partitioning probe Laurdan in DMPG multilamellar vesicles that indicate an increase in the ordering of the DMPG bilayer due to the presence of calcium. Our results indicate that calcium ions, which often function as a second messengers in living cells have a pronounced effect on membrane structures, which may have implications during signal transduction events." @default.
• W1994702990 created "2016-06-24" @default.
• W1994702990 creator A5003741342 @default.
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• W1994702990 date "2006-05-01" @default.
• W1994702990 modified "2023-10-16" @default.
• W1994702990 title "The effect of calcium on the properties of charged phospholipid bilayers" @default.
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• W1994702990 doi "https://doi.org/10.1016/j.bbamem.2006.03.035" @default.
• W1994702990 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16730642" @default.
• W1994702990 hasPublicationYear "2006" @default.
• W1994702990 type Work @default.

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