Molecular dynamics simulation of spontaneous membrane fusion during a cubic-hexagonal phase transition.
We report a molecular dynamics simulation of the phase transition of monoolein from an inverted cubic phase to an inverted hexagonal phase. The transition proceeds via an intermediate structure consisting of water channels in a cubic geometry, in agreement with the predictions of the modified stalk theory (Siegel, 1999). Two mechanisms are identified by which the topology changes during the transition. Bilayer fusion proceeds via the formation of trans-monolayer contacts, whereas bilayer rupture is observed as a gradual thinning of each monolayer.
Marrink
Siewert-Jan
SJ
Department of Biophysical Chemistry, University of Groningen, 9747 AG Groningen, The Netherlands.
Tieleman
D Peter
DP
D055592:Biophysical Phenomena; D001703:Biophysics; D002462:Cell Membrane / Q000378:metabolism; D003198:Computer Simulation; D008051:Lipid Bilayers; D008561:Membrane Fusion; D013997:Time Factors; D014867:Water / Q000737:chemistry*
D008051:Lipid Bilayers; D014867:Water