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- W2056691054 abstract "Molecular dynamics (MD) of cholesterol containing membranes is used to examine the structural changes and phase behavior of lipids in the presence of varying ethanol concentrations over a range of temperatures. Alcohols are known to cause changes in the phase transitions of phospholipids as well as inducing the formation of an interdigitated phase of reduced thickness, where the hydrophobic tails of the top and bottom lipids intercalate causing an increase in the area per lipid as well as the solvent exposed surface of the headgroups. Atomistic MD simulations using the Gromacs 4.0 software allows analysis of structural changes in lipid volume, area per lipid, and hydrogen bonding among others at the molecular level. Pure 1,2-Dioleoyl-sn-Glycero-3-Phosphocholine (DOPC) and DOPC/cholesterol membranes were constructed to have 128 lipid molecules under full hydration. DOPC/cholesterol systems contain 10, 20, and 30 mole % cholesterol, and those containing ethanol had additional 5, 10, 15 and 20 % V/V ethanol molecules in the solvent. All systems were simulated at 6 different temperatures which span relevant biological processes for biofuel production; also experimentally observed phase changes occur at some of these temperatures. The effects of ethanol on biological membranes are of considerable importance to the studies of biofuels, enology, and medicine." @default.
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- W2056691054 date "2010-01-01" @default.
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- W2056691054 title "Structure and Phase Behavior of Cholesterol Containing Membranes in the Presence of Ethanol" @default.
- W2056691054 doi "https://doi.org/10.1016/j.bpj.2009.12.2676" @default.
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