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- W2088406330 startingPage "9841" @default.
- W2088406330 abstract "We have carried out atomic level molecular dynamics and Monte Carlo simulations of hydrated 18:0 sphingomyelin (SM)–cholesterol (CHOL) bilayers at temperatures of 20 and 50 °C. The simulated systems each contained 266 SM, 122 CHOL, and 11861 water molecules. Each simulation was run for 10 ns under semi-isotropic pressure boundary conditions. The particle-mesh Ewald method was used for long-range electrostatic interactions. Properties of the systems were calculated over the final 3 ns. We compare the properties of 20 and 50 °C bilayer systems with each other, with experimental data, and with experimental and simulated properties of pure SM bilayers and dipalmitoyl phospatidyl choline (DPPC)–CHOL bilayers. The simulations reveal an overall similarity of both systems, despite the 30 °C temperature difference which brackets the pure SM main phase transition. The area per molecule, lipid chain order parameter profiles, atom distributions, and electron density profiles are all very similar for the two simulated systems. Consistent with simulations from our lab and others, we find strong intramolecular hydrogen bonding in SM molecules between the phosphate ester oxygen and the hydroxyl hydrogen atoms. We also find that cholesterol hydroxyl groups tend to form hydrogen bonds primarily with SM carbonyl, methyl, and amide moieties and to a lesser extent methyl and hydroxyl oxygens." @default.
- W2088406330 created "2016-06-24" @default.
- W2088406330 creator A5058856579 @default.
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- W2088406330 date "2004-05-22" @default.
- W2088406330 modified "2023-09-23" @default.
- W2088406330 title "Combined Monte Carlo and molecular dynamics simulation of hydrated 18:0 sphingomyelin–cholesterol lipid bilayers" @default.
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- W2088406330 doi "https://doi.org/10.1063/1.1724814" @default.
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