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Mixed DPPC/POPC Monolayers: All-atom Molecular Dynamics Simulations and Langmuir Monolayer Experiments
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SYSNO ASEP 0468645 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Mixed DPPC/POPC Monolayers: All-atom Molecular Dynamics Simulations and Langmuir Monolayer Experiments Author(s) Olžyńska, Agnieszka (UFCH-W) RID
Zubek, M. (PL)
Roeselová, Martina (UOCHB-X) RID
Korchowiec, J. (PL)
Cwiklik, Lukasz (UFCH-W) RID, ORCIDSource Title Biochimica Et Biophysica Acta-Biomembranes. - : Elsevier - ISSN 0005-2736
Roč. 1858, č. 12 (2016), s. 3120-3130Number of pages 11 s. Language eng - English Country NL - Netherlands Keywords phospholipid monolayers ; Lung surfactant ; molecular dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA15-14292S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UFCH-W - RVO:61388955 ; UOCHB-X - RVO:61388963 UT WOS 000388048600018 EID SCOPUS 84990196514 DOI 10.1016/j.bbamem.2016.09.015 Annotation To elucidate the consequences of the saturated-unsaturated nature of lipid surface films, monolayers formed by an equimolar mixture of 1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine (POPC) and 1,2-dipalmitoyl-snglycero-3-phosphocholine (DPPC) lipids are investigated in a wide range of surface pressures. As such mixtures share some features with naturally-occurring surfactants, for example the lung surfactant, the systems are studied at the temperature relevant for human body. All-atom molecular dynamics simulations and Langmuir trough experiments are employed. The binary lipid mixture is compared with the corresponding one-component systems. Atomistic-level alterations of monolayer molecular properties upon lateral compression are scrutinized. These involve elevation of lateral ordering of lipid chains, modulation of chain and headgroup orientation, and reduction of lipid hydration. The presence of the unsaturated POPC in the DPPC/POPC mixture reduces the liquid expanded-liquid condensed coexistence region and moderates the phase transition. Simulations predict that nanoscale lipid de-mixing occurs with small transient DPPC clusters emerging due to local fluctuations of the lateral lipid arrangement. A vertical sorting of lipids induced by lateral compression is also observed, with DPPC transferred toward the water phase. Both the conformational lipid alterations due to monolayer compression as well as the existence of lateral dynamic inhomogeneities of the lipid film are potentially pertain to dynamic and non-homogeneous lipid interfacial systems. (C) 2016 Elsevier B.V. All rights reserved. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2017
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