title: The mechanism of vesicle fusion as revealed by molecular dynamics simulations.
abstract: We describe molecular dynamics simulations elucidating the molecular details of the process of fusion for small lipid vesicles. The simulations are based on a coarse grained (CG) lipid model that accurately represents the lamellar state of a variety of phospholipids and enables us to observe intermediate stages during fusion at near atomic detail. Simulations were conducted on a variety of systems containing common phospholipids such as phosphatidylcholine (PC), phosphatidylethanolamine (PE), lysoPC, and mixtures of the above. The fusion intermediates found are in general agreement with the stalk-pore mechanism. Transient pores sometimes form adjacent to the stalk, however, resulting in the mixing of lipids from the outer and inner monolayers. The speed of stalk formation and the opening of the fusion pore can be modulated by altering the lipid composition in qualitative agreement with experimental observations.
authors.affiliation: University of Groningen, Department of Biophysical Chemistry, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
authors.forename: Siewert J
authors.initials: SJ
authors.lastname: Marrink
authors.forename: Alan E
authors.initials: AE
authors.lastname: Mark
mesh_terms: D022162:Cytoplasmic Vesicles / Q000737:chemistry* / Q000187:drug effects / Q000378:metabolism; D008561:Membrane Fusion / Q000187:drug effects / Q000502:physiology*; D008567:Membranes, Artificial; D010743:Phospholipids / Q000737:chemistry / Q000378:metabolism; D012997:Solvents / Q000494:pharmacology
chemical_list: D008567:Membranes, Artificial; D010743:Phospholipids; D012997:Solvents