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• W2028853310 startingPage "713" @default.
• W2028853310 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." @default.
• W2028853310 created "2016-06-24" @default.
• W2028853310 creator A5053389523 @default.
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• W2028853310 date "1994-08-01" @default.
• W2028853310 modified "2023-09-28" @default.
• W2028853310 title "Langevin dynamics of the choline head group in a membrane environment" @default.
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• W2028853310 doi "https://doi.org/10.1016/s0006-3495(94)80532-6" @default.
• W2028853310 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1225414" @default.
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