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Molecular dynamics simulation of a bilayer membrane
Open accessAbstract
We have applied the computer simulation method of molecular dynamics (MD) to a realistic representation of a lipid bilayer, which serves as a model for a biological membrane. The bilayer consists of 2×16 decanoate molecules and is periodic in two dimensions. Interactions include Lennard-Jones, dihedral, and bond angle potentials while bond lengths are constrained. Head groups are confined near the bilayer surfaces by harmonic forces representing their interaction with the water layer. After equilibration, a simulation extending over 80 ps at 300 K was carried out for a head group surface area of 25 Å2. Experimental order parameters are perfectly reproduced. A highly interesting cooperative tilt of the molecules, persisting over several tens of picoseconds, is observed. The molecular plane is strongly correlated with the plane of tilt. The popular kink model for the hydrocarbon chain order and dynamics is not supported. In view of the observed extended spatial correlation, a simulation was also carried out for a bilayer consisting of 2×64 decanoate molecules.
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Citations
Cited by
Chen, B., Potoff, J. J., & Siepmann, J. I. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp003882x · Cited by 835
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
Molecular dynamics simulation of a phospholipid membrane
Egberts, E., Marrink, S.-J., & Berendsen, H. C. (1994) · European Biophysics Journal · doi:10.1007/bf00180163 · Cited by 305
Self-citationMuller, M. P., Jiang, T., Sun, C., Lihan, M., Pant, S., Mahinthichaichan, P., Trifan, A., & Tajkhorshid, E. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00608 · Cited by 282
Harmandaris, V. A., Mavrantzas, V. G., Theodorou, D. N., Kröger, M., Ramírez, J., Öttinger, H. C., & Vlassopoulos, D. (2003) · Macromolecules · doi:10.1021/ma020009g · Cited by 222
Metadata
- Authors
- van der Ploeg, P., & Berendsen, H. J. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1982-03-15
- Volume
- 76
- Issue
- 6
- Pages
- 3271-3276
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2009976708
- Cited by
- 474
- References
- 0
- FWCI
- 3.44
- Type
- journal article
- Language
- en
- Open access
- bronze
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- van der Ploeg, P., & Berendsen, H. J. C. (1982). Molecular dynamics simulation of a bilayer membrane. The Journal of Chemical Physics. https://doi.org/10.1063/1.443321
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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