We present results of molecular dynamics simulations of fully hydrated dipalmitoylphosphatidylcholine and dimyristoylphosphatidylcholine bilayers in the disordered liquid crystalline phase (Lalpha) and compare them to wide-angle X-ray scattering experiments. Though we find a generally good agreement between the simulated and experimental spectra, there are some deviations whose origin has been investigated by a reparametrization of the aliphatic chains' force field. A detailed analysis of the various contribution to the X-ray spectra shows that a non-negligible contribution to the total scattered intensity comes from the headgroups and the head-tail cross correlation.
|Titolo:||Microscopic structure of phospholipid bilayers: comparison between molecular dynamics simulations and wide angle X-ray spectra|
|Autori interni:||CANTU', LAURA FRANCA (Ultimo)|
BROCCA, PAOLA (Penultimo)
|Settore Scientifico Disciplinare:||Settore FIS/07 - Fisica Applicata(Beni Culturali, Ambientali, Biol.e Medicin)|
|Data di pubblicazione:||2007|
|Digital Object Identifier (DOI):||10.1021/jp065450d|
|Appare nelle tipologie:||01 - Articolo su periodico|