Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 42, Pages 13433-13442Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp804934d
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Funding
- NSERC-Canada [ANR-06-JCJC-0089]
- Agence Nationale de la Recherche (ANR) [ANR-06-JCJC-0089] Funding Source: Agence Nationale de la Recherche (ANR)
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The conformational space of the dimyristoyl phosphatidylcholine (DMPQ molecule has been studied using density functional theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have been found with total energies within less than 1 kcal/mol. Despite differences in combinations of their torsion angles, all these conformers share a common geometric profile, which includes a balance of attractive, repulsive, and constraint forces between and within specific groups of atoms. The definition of this profile fits with most of the structural characteristics deduced from measured NMR properties of DMPC solutions. The calculated vibrational spectrum of the molecule is in good agreement with experimental data obtained for DMPC bilayers. These results support the idea that DMPC molecules preserve their individual molecular structures in the various assemblies.
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