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- W2018779738 abstract "Ceramides are important signaling lipids, involved in processes such as apoptosis and cell differentiation. Upon stimulus acid sphingomyelinase hydrolyses sphingomyelin into ceramide on the extracellular leaflet. How ceramide generated on the extracellular leaflet induces an intracellular response remains unknown. Ceramide has been shown to associate and stabilize lipid rafts, which could create a signaling platform. We have undertaken molecular dynamics computer simulations (MD) of ceramide in both putative raft and non-raft bilayers. Using umbrella sampling we determined free energy profiles for moving ceramide and cholesterol from water to the center of raft and non-raft bilayers. The free energy barrier for ceramide flip-flop is 49 kJ/mol and 62 kJ/mol in the non-raft and raft bilayers. From these barriers, we estimate the rate of ceramide flip-flop is 0.3 s-1 and 0.003 s-1 in the non-raft and raft bilayers. The free energy for desorption can be equated to the excess chemical potential of ceramide in the bilayer compared to water. By comparing the chemical potentials, we can infer the relative affinity of ceramide and cholesterol for the raft and non-raft bilayers. Cholesterol has a large affinity for the raft bilayer compared to the non-raft bilayer, while ceramide has only a slight preference for the raft bilayer. These results provide a thermodynamic molecular-level description of the interactions of ceramide with lipid rafts, and the rate of translocation." @default.
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- W2018779738 date "2010-01-01" @default.
- W2018779738 modified "2023-09-26" @default.
- W2018779738 title "Molecular Dynamics Simulations of Ceramide Flip-Flop and Desorption in Lipid Rafts" @default.
- W2018779738 doi "https://doi.org/10.1016/j.bpj.2009.12.431" @default.
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