Work

Molecular Dynamics Simulation of the Spontaneous Formation of a Small DPPC Vesicle in Water in Atomistic Detail

Year: 2004

Type: article

Abstract: Molecular dynamics simulations have been used to study the spontaneous aggregation of a concentrated solution of dipalmitoylphosphatidylcholine (DPPC) molecules in water into a small vesicle. The molecules were represented in atomistic detail. Starting from a DPPC solution in water, an oblong vesicle with a long axis of 15 nm and short axes of 10 nm was formed spontaneously. After 90 ns of simulation, the vesicle contained a number of water pores. Water pores were shown to facilitate exchange of lipids between inner and outer leaflets. Lipid tails were shown to be less ordered in the inner leaflet of the vesicle, as compared to those in the outer leaflet of the vesicle and an equilibrated lamellar bilayer.

Source: Journal of the American Chemical Society

DOI: 10.1021/ja0398417

Authors: Alex H. de Vries, Alan E. Mark, Siewert J. Marrink

Institution: University of Groningen

Language: English

Topic: Lipid Membrane Structure and Behavior

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funders: Koninklijke Nederlandse Akademie van Wetenschappen, Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Award: Modelling the Self-Organization of Cell Membrane Components