title: Langevin dynamics of the choline head group in a membrane environment.
abstract: Computer simulations of dipalmitoylphosphatidylcholine (DPPC) have been performed using Langevin dynamics and a Marcelja-type mean field. This work has focused on the dynamics of the choline head group to parameterize the empirical constraints against phosphorus-carbon dipolar couplings (Dp-c) as measured by nuclear magnetic resonance (13C-NMR). The results show good agreement with experimental values at constraints equivalent to the choline tilt observed in joint refinement of x-ray diffraction and neutron diffraction scatterings. Quadrupolar splittings for the alpha and beta positions are also calculated and compared with 2H-NMR experiments. The model predicts torsional transition rates around the alpha-beta bonds and for the two C-O-P-O torsions. It also predicts T1 relaxation times for the alpha and beta carbons.
authors.affiliation: Department of Physiology and Biophysics, University of Alabama at Birmingham 35294.
authors.forename: P H
authors.initials: PH
authors.lastname: Konstant
authors.forename: L L
authors.initials: LL
authors.lastname: Pearce
authors.forename: S C
authors.initials: SC
authors.lastname: Harvey
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D000465:Algorithms; D002794:Choline; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation
chemical_list: D015060:1,2-Dipalmitoylphosphatidylcholine; D002794:Choline