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Computer Simulation of a DPPC Phospholipid Bilayer: Structural Changes as a Function of Molecular Surface Area
Abstract
A series of molecular dynamics computer simulations have been carried out on fully hydrated liquid crystalline dipalmitoyl phosphatidylcholine (DPPC) bilayers at constant surface areas corresponding to 59.3, 62.9, 65.5, or 68.1 Å 2 /lipid, the range of values suggested by different experiments in different laboratories. Simulated quantities are compared with those from NMR (deuterium order parameters and contribution of molecular tilt to the order parameter), X-ray scattering ( D -spacings and detailed density profiles), and partial molar volumes. The results strongly support the value of 62.9 Å 2 /DPPC recently proposed by Nagle et al. ( Biophys. J. 1996, 70, 1419) and demonstrate the feasibility of a combined experimental, and simulation-based approach for determining membrane structure.
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Cites
Nagle, J. F., Zhang, R., Tristram-Nagle, S., Sun, W., Petrache, H. I., & Suter, R. M. (1996) · Biophysical Journal · doi:10.1016/s0006-3495(96)79701-1 · Cited by 472
Cited by
Docosahexaenoic acid: Membrane properties of a unique fatty acid
Stillwell, W., & Wassall, S. R. (2003) · Chemistry and Physics of Lipids · doi:10.1016/s0009-3084(03)00101-4 · Cited by 872
Lindahl, E., & Edholm, O. (2000) · Biophysical Journal · doi:10.1016/s0006-3495(00)76304-1 · Cited by 622
Lipid Composition and the Lateral Pressure Profile in Bilayers
Cantor, R. S. (1999) · Biophysical Journal · doi:10.1016/s0006-3495(99)77415-1 · Cited by 454
Development of the CHARMM Force Field for Lipids
Pastor, R. W., & MacKerell, A. D. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz200167q · Cited by 395
Self-citationStructure and Interactions of Fully Hydrated Dioleoylphosphatidylcholine Bilayers
Tristram-Nagle, S., Petrache, H. I., & Nagle, J. F. (1998) · Biophysical Journal · doi:10.1016/s0006-3495(98)77580-0 · Cited by 351
Metadata
- Authors
- Feller, S. E., Venable, R. M., & Pastor, R. W.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-11-01
- Volume
- 13
- Issue
- 24
- Pages
- 6555-6561
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W1995002044
- Cited by
- 191
- References
- 1
- FWCI
- 3.04
- Type
- journal article
- Language
- en
- Open access
- closed
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