Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 19, Pages 5924-5929Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp075641w
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- Intramural NIH HHS Funding Source: Medline
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NMR C-13 spin lattice relaxation (1/T-1) rates of dipalmitoylphosphatidylcholine (DPPC) bilayers obtained from molecular dynamics simulations of 72 and 288 lipids are compared with each other, with experimental values from large liposomes obtained by magic angle spinning, and with previously published experimental data from small vesicles. The experimental results for multilayers and vesicles at the same frequencies differ only slightly. The simulation results indicate that T-1 relaxation in the 15.1 to 201.2 MHz carbon frequency range and up to 100 angstrom length scale is dominated by fast isomerizations and slower lipid wobble (D-perpendicular to approximate to 2.5 x 10(8) s(-1)). Rotational diffusion about the lipid long axis (described by D-parallel to) does not make a substantial contribution to the T-1. Modifications to the acyl chain torsional potential energy function used for the simulations substantially improve agreement with experiment.
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