Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three
different lipid and surfactant monolayers of particular relevance in the design and development of drugs
and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations
and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from
neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers
formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide
and 1,2-di-O-octadecyl-rac-glyceryl-3-(ω-methoxydodecaoxyethylene) and the self-assembled
layer of dimyristoylphosphatidylcholine
adsorbed onto silicon
hydrophobized by treatment with octadecyltrichlorosilane.
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Physical Chemistry Chemical Physics
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