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 (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.
Sega
Marcello
M
CNR-INFM and Department of Physics, University of Trento, Via Sommarive 14, I-38050 Povo (Trento), Italy.
Garberoglio
Giovanni
G
Brocca
Paola
P
Cantù
Laura
L
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
D008051:Lipid Bilayers; D015060:1,2-Dipalmitoylphosphatidylcholine; D004134:Dimyristoylphosphatidylcholine