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AbstractAbstract
[en] A novel method of atomistic modelling and characterization of both pure ceramide and mixed lipid bilayers is being developed, using only the General Amber ForceField. Lipid bilayers modelled as pure ceramides adopt hexagonal packing after equilibration, and the area per lipid and bilayer thickness are consistent with previously reported theoretical results. Mixed lipid bilayers are modelled as a combination of ceramides, cholesterol, and free fatty acids. This model is shown to be stable after equilibration. Green tea extract, also known as epigallocatechin-3-gallate, is introduced as a spherical cluster on the surface of the mixed lipid bilayer. It is demonstrated that the cluster is able to bind to the bilayers as a cluster without diffusing into the surrounding water
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ICCMSE 2015: International conference of computational methods in sciences and engineering 2015; Athens (Greece); 20-23 Mar 2015; (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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Conference
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