Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4869176
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We report on the mechanism of membrane fusion mediated by polyethylene glycol (PEG) and Ca2+ 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 Ca2+-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 Ca2+ and PEG on membrane fusion. (c) 2014 AIP Publishing LLC.
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