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Structural Effects of Cation Binding to DPPC Monolayers
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SYSNO ASEP 0537051 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Structural Effects of Cation Binding to DPPC Monolayers Author(s) Javanainen, Matti (UOCHB-X) RID, ORCID
Hua, W. (US)
Ticháček, Ondřej (UOCHB-X) ORCID, RID
Delcroix, Pauline (UFCH-W)
Cwiklik, Lukasz (UFCH-W) RID, ORCID
Allen, H. C. (US)Source Title Langmuir. - : American Chemical Society - ISSN 0743-7463
Roč. 36, č. 50 (2020), s. 15258-15269Number of pages 12 s. Language eng - English Country US - United States Keywords interfacial water organization ; linear constraint solver ; chloride ion Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation J. Heyrovsky Institute of Physical Chemistry - Physical ; Theoretical Chemistry R&D Projects GX19-26854X GA ČR - Czech Science Foundation (CSF) GA17-06792S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955 UT WOS 000603297900007 EID SCOPUS 85097889988 DOI 10.1021/acs.langmuir.0c02555 Annotation Ions at the two sides of the plasma membrane maintain the transmembrane potential, participate in signaling, and affect the properties of the membrane itself. The extracellular leaflet is particularly enriched in phosphatidylcholine lipids and under the influence of Na+, Ca2+, and Cl– ions. In this work, we combined molecular dynamics simulations performed using state-of-the-art models with vibrational sum frequency generation (VSFG) spectroscopy to study the effects of these key ions on the structure of dipalmitoylphosphatidylcholine. We used lipid monolayers as a proxy for membranes, as this approach enabled a direct comparison between simulation and experiment. We find that the effects of Na+ are minor. Ca2+, on the other hand, strongly affects the lipid headgroup conformations and induces a tighter packing of lipids, thus promoting the liquid condensed phase. It does so by binding to both the phosphate and carbonyl oxygens via direct and water-mediated binding modes, the ratios of which depend on the monolayer packing. Clustering analysis performed on simulation data revealed that changes in area per lipid or CaCl2 concentration both affect the headgroup conformations, yet their effects are anticorrelated. Cations at the monolayer surface also attract Cl–, which at large CaCl2 concentrations penetrates deep to the monolayer. This phenomenon coincides with a radical change in the VSFG spectra of the phosphate group, thus indicating the emergence of a new binding mode. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2021 Electronic address https://doi.org/10.1021/acs.langmuir.0c02555
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