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Structure of Dipalmitoylphosphatidylcholine/Cholesterol Bilayer at Low and High Cholesterol Concentrations: Molecular Dynamics Simulation
Open accessAbstract
By using molecular dynamics simulation technique we studied the changes occurring in membranes constructed of dipalmitoylphosphatidylcholine (DPPC) and cholesterol at 8:1 and 1:1 ratios. We tested two different initial arrangements of cholesterol molecules for a 1:1 ratio. The main difference between two initial structures is the average number of nearest-neighbor DPPC molecules around the cholesterol molecule. Our simulations were performed at constant temperature (T = 50 degrees C) and pressure (P = 0 atm). Durations of the runs were 2 ns. The structure of the DPPC/cholesterol membrane was characterized by calculating the order parameter profiles for the hydrocarbon chains, atom distributions, average number of gauche defects, and membrane dipole potentials. We found that adding cholesterol to membranes results in a condensing effect: the average area of membrane becomes smaller, hydrocarbon chains of DPPC have higher order, and the probability of gauche defects in DPPC tails is lower. Our results are in agreement with the data available from experiments.
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Cited by
Cholesterol interactions with phospholipids in membranes
Ohvo-Rekilä, H. (2002) · Progress in Lipid Research · doi:10.1016/s0163-7827(01)00020-0 · Cited by 1,003
The role of cholesterol in membrane fusion
Yang, S.-T., Kreutzberger, A. J. B., Lee, J., Kiessling, V., & Tamm, L. K. (2016) · Chemistry and Physics of Lipids · doi:10.1016/j.chemphyslip.2016.05.003 · Cited by 421
Membrane Elasticity in Giant Vesicles with Fluid Phase Coexistence
Baumgart, T., Das, S., Webb, W. W., & Jenkins, J. T. (2005) · Biophysical Journal · doi:10.1529/biophysj.104.049692 · Cited by 300
On the thermodynamic stability of a charged arginine side chain in a transmembrane helix
Dorairaj, S., & Allen, T. W. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0610470104 · Cited by 265
Metadata
- Authors
- Smondyrev, A. M., & Berkowitz, M. L.
- Venue
- Biophysical Journal
- Publisher
- Elsevier BV
- Published
- 1999-10
- Volume
- 77
- Issue
- 4
- Pages
- 2075-2089
- ISSN
- 0006-3495 (ISSN-L)
- OpenAlex
- W2065464482
- Cited by
- 286
- References
- 0
- FWCI
- 3.59
- Type
- journal article
- Language
- en
- Open access
- bronze
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- CoChat. (2026). Citation check: Structure of Dipalmitoylphosphatidylcholine/Cholesterol Bilayer at Low and High Cholesterol Concentrations: Molecular Dynamics Simulation. https://app.cochat.ai/papers/10.1016/s0006-3495(99)77049-9
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- Smondyrev, A. M., & Berkowitz, M. L. (1999). Structure of Dipalmitoylphosphatidylcholine/Cholesterol Bilayer at Low and High Cholesterol Concentrations: Molecular Dynamics Simulation. Biophysical Journal. https://doi.org/10.1016/s0006-3495(99)77049-9
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