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Separation of the Stern and diffuse layer in coarse-grained models: The cases of phosphatidyl serine, phosphatidic acid, and PIP2 monolayers

TitleSeparation of the Stern and diffuse layer in coarse-grained models: The cases of phosphatidyl serine, phosphatidic acid, and PIP2 monolayers
Publication TypeJournal Article
Year of Publication2014
AuthorsVangaveti, S, Travesset, A
JournalJournal of Chemical Physics
Volume141
Pagination245102
Date Published12
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000347165600065
Keywords4,5-bisphosphate, adsorption, bilayer-membranes, charged interfaces, clusters, lipid monolayers, molecular-dynamics simulations, pi(4,5)p-2, plasma-membrane, proteins
Abstract

We present here a method to separate the Stern and diffuse layer in general systems into two regions that can be analyzed separately. The Stern layer can be described in terms of Bjerrum pairing and the diffuse layer in terms of Poisson-Boltzmann theory (monovalent) or strong coupling theory plus a slowly decaying tail (divalent). We consider three anionic phospholipids: phosphatidyl serine, phosphatidic acid, and phosphatidylinositol(4,5) bisphosphate (PIP2), which we describe within a minimal coarse-grained model as a function of ionic concentration. The case of mixed lipid systems is also considered, which shows a high level of binding cooperativity as a function of PIP2 localization. Implications for existing experimental systems of lipid heterogeneities are also discussed. (C) 2014 AIP Publishing LLC.

DOI10.1063/1.4904885
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