title: Microscopic structure of phospholipid bilayers: comparison between molecular dynamics simulations and wide-angle X-ray spectra.
abstract: 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.
authors.affiliation: CNR-INFM and Department of Physics, University of Trento, Via Sommarive 14, I-38050 Povo (Trento), Italy.
authors.forename: Marcello
authors.initials: M
authors.lastname: Sega
authors.forename: Giovanni
authors.initials: G
authors.lastname: Garberoglio
authors.forename: Paola
authors.initials: P
authors.lastname: Brocca
authors.forename: Laura
authors.initials: L
authors.lastname: Cantù
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D003198:Computer Simulation; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D012542:Scattering, Radiation; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: D008051:Lipid Bilayers; D015060:1,2-Dipalmitoylphosphatidylcholine; D004134:Dimyristoylphosphatidylcholine