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Title: Simulation of polyethylene glycol and calcium-mediated membrane fusion

We report on the mechanism of membrane fusion mediated by polyethylene glycol (PEG) and Ca{sup 2+} by means of a coarse-grained molecular dynamics simulation approach. Our data provide a detailed view on the role of cations and polymer in modulating the interaction between negatively charged apposed membranes. The PEG chains cause a reduction of the inter-lamellar distance and cause an increase in concentration of divalent cations. When thermally driven fluctuations bring the membranes at close contact, a switch from cis to trans Ca{sup 2+}-lipid complexes stabilizes a focal contact acting as a nucleation site for further expansion of the adhesion region. Flipping of lipid tails induces subsequent stalk formation. Together, our results provide a molecular explanation for the synergistic effect of Ca{sup 2+} and PEG on membrane fusion.
Authors:
 [1] ; ;  [2] ;  [3]
  1. Department of Computational Biology, Universität Erlangen-Nürnberg, Staudtstr.5-91058, Erlangen (Germany)
  2. Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, 9747 AG Groningen (Netherlands)
  3. Dipartimento di Scienze Chimiche, Università di Catania, Viale A. Doria 6-95125, Catania (Italy)
Publication Date:
OSTI Identifier:
22253366
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADHESION; CALCIUM; CALCIUM IONS; CATIONS; INTERACTIONS; LIPIDS; MEMBRANES; MOLECULAR DYNAMICS METHOD; POLYETHYLENE GLYCOLS; SIMULATION