Article

Saturation with cholesterol increases vertical order and smoothes the surface of the phosphatidylcholine bilayer: a molecular simulation study.

Department of Computational Biophysics and Bioinformatics, Jagiellonian University, Krakow, Poland.
Biochimica et Biophysica Acta (Impact Factor: 4.66). 10/2011; 1818(3):520-9. DOI: 10.1016/j.bbamem.2011.10.023
Source: PubMed

ABSTRACT Molecular dynamics (MD) simulations of a mono-cis-unsaturated 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer and a POPC bilayer containing 50mol% cholesterol (POPC-Chol50) were carried out for 200ns to compare the spatial organizations of the pure POPC bilayer and the POPC bilayer saturated with Chol. The results presented here indicate that saturation with Chol significantly narrows the distribution of vertical positions of the center-of-mass of POPC molecules and POPC atoms in the bilayer. In the POPC-Chol50 bilayer, the same moieties of the lipid molecules are better aligned at a given bilayer depth, forming the following clearly separated membrane regions: the polar headgroup, the rigid core consisting of steroid rings and upper fragments of the acyl chains, and the fluid hydrocarbon core consisting of Chol chains and the lower fragments of POPC chains. The membrane surface of the POPC-Chol50 bilayer is smooth. The results have biological significance because the POPC-Chol50 bilayer models the bulk phospholipid portion of the fiber-cell membrane in the eye lens. It is hypothesized that in the eye lens cholesterol-induced smoothing of the membrane surface decreases light-scattering and helps to maintain lens transparency.

1 Bookmark
 · 
75 Views
  • [Show abstract] [Hide abstract]
    ABSTRACT: The mica supported binary monolayers containing phospholipids: 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine (POPC), 1,2-dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) (DPPG), and cholesterol (Chol), mixed at different molar fractions, were investigated by measurements of the contact angles of water, formamide and diiodomethane. This allowed calculation of apparent surface Gibbs energy (further in the paper termed as 'surface free energy') of the monolayers according to the theoretical approach developed by Chibowski (Contact Angle Hysteresis Model, CAH). Then, based on the surface free energy values, the molar interaction Gibbs energy of the lipid molecules with the given probe liquid was evaluated. These values correlate with the values of excess area, interpreted as an indicator of the condensing effect of cholesterol on phospholipid monolayers at the air-water interface. The results indicate that the thermodynamic parameters of interactions depend on the monolayer composition and the probe liquid used to their determination. Changes of the parameters are discussed in relation to the monolayer packing, ordering, tilting of the molecules, and properties of the probe liquids as well.
    Chemistry and Physics of Lipids 05/2014; · 2.59 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: Cholesterol is unique in terms of its quite superior ordering properties.•Understanding of the functions of glycolipids is still vague.•Cholesterol is able to modulate membrane receptor function.•There is still a great amount of work to be done in force field development.
    Chemistry and Physics of Lipids 11/2014; · 2.59 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: Models created with molecular dynamics simulations are used to compare the organization and dynamics of cholesterol (Chol) molecules in three different environments: (1) a hydrated pure Chol bilayer that models the Chol bilayer domain, which is a pure Chol domain embedded in the bulk membrane; (2) a 2-palmitoyl-3-oleoyl-d-glycerol-1-phosphorylcholine bilayer saturated with cholesterol (POPC-Chol50) that models the bulk membrane; (3) a Chol crystal. The computer model of the hydrated pure Chol bilayer is stable on the microsecond time scale. Some structural characteristics of Chol molecules in the Chol bilayer are similar to those in the POPC-Chol50 bilayer (e.g., tilt of Chol rings and chains), while others are similar to those in Chol crystals (e.g., surface area per Chol, bilayer thickness). The key result of this study is that the Chol bilayer has, unexpectedly, a dynamic structure, with Chol mobility similar to that in the POPC-Chol50 bilayer though slower. This is the major difference compared to Chol crystals, where Chol molecules are immobile. Also, water accessibility to Chol-OH groups in the Chol bilayer is not limited. On average, each Chol molecule makes 2.3 hydrogen bonds with water in the Chol bilayer, compared with 1.7 hydrogen bonds in the POPC-Col50 bilayer.
    The Journal of Physical Chemistry B 07/2013; · 3.38 Impact Factor

Full-text

Download
22 Downloads
Available from
Jun 2, 2014