Microscopic structure of phospholipid bilayers: Comparison between molecular dynamics simulations and wide-angle X-ray spectra
Article Abstract:
The molecular dynamics simulation results of fully hydrated dipalmitoylphosphatidylcholine and dimyristoylphosphatidylcholine bilayers in the disordered liquid crystalline phase is presented and compared to wide angle X-ray scattering experiments. The analysis of various contributions to the X-ray spectra has indicated that a non-negligible contribution to the total scattered intensity comes from the headgroups and the head tail cross correlation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study
Article Abstract:
The aggregation behavior of two bile acid salts is analyzed in their aqueous solutions of three different concentrations by using molecular dynamics computer simulations. The results have shown that because of their molecular structure, which is different from that of the ordinary aliphatic surfactants, the bile ions have formed rather different aggregates than the usual spherical micelles.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Molecular dynamics simulation of a GM3 ganglioside bilayer
Article Abstract:
A first molecular dynamics simulation of a fully hydrated GM3 ganglioside bilayer is presented. The results reveal that once equilibrated, GM3 exhibits a good packing of the hydrophilic moieties, due to preferential alignment of its longitudinal axis along the bilayer normal, and high degree of disorder in the tail region.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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