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Molecular Dynamics Simulation of the Spontaneous Formation of a Small DPPC Vesicle in Water in Atomistic Detail
Open accessAbstract
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.
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Cited by
Lipids on the move: Simulations of membrane pores, domains, stalks and curves
Marrink, S. J., de Vries, A. H., & Tieleman, D. P. (2009) · Biochimica et Biophysica Acta (BBA) - Biomembranes · doi:10.1016/j.bbamem.2008.10.006 · Cited by 440
Self-citationBiological and synthetic membranes: What can be learned from a coarse-grained description?
MULLER, M., KATSOV, K., & SCHICK, M. (2006) · Physics Reports · doi:10.1016/j.physrep.2006.08.003 · Cited by 320
From self-assembled vesicles to protocells
Chen, I. A., & Walde, P. (2010) · Cold Spring Harbor Perspectives in Biology · doi:10.1101/cshperspect.a002170 · Cited by 256
Lipids Out of Equilibrium: Energetics of Desorption and Pore Mediated Flip-Flop
Tieleman, D. P., & Marrink, S.-J. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0624321 · Cited by 230
Metadata
- Authors
- de Vries, A. H., Mark, A. E., & Marrink, S. J.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-03-20
- Volume
- 126
- Issue
- 14
- Pages
- 4488-4489
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2161065969
- Cited by
- 182
- References
- 0
- FWCI
- 4.26
- Type
- journal article
- Language
- en
- Open access
- green
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- de Vries, A. H., Mark, A. E., & Marrink, S. J. (2004). Molecular Dynamics Simulation of the Spontaneous Formation of a Small DPPC Vesicle in Water in Atomistic Detail. Journal of the American Chemical Society. https://doi.org/10.1021/ja0398417
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
