Journal of Physical Chemistry B, Vol.111, No.10, 2484-2489, 2007
Microscopic structure of phospholipid bilayers: Comparison between molecular dynamics simulations and wide-angle X-ray spectra
We present results of molecular dynamics simulations of fully hydrated dipalmitoylphosphatidylcholine and dimyristoylphosphatidylcholine bilayers in the disordered liquid crystalline phase (L-alpha) 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.