DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)

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dc.creatorKrishnamurty, S.
dc.creatorStefanov, M.
dc.creatorMineva, T.
dc.creatorBegu, S.
dc.creatorDevoisselle, J. M.
dc.creatorGoursot, A.
dc.creatorZhu, R.
dc.creatorSalahub, D. R.
dc.date2008-06-04
dc.date.accessioned2026-07-07T09:42:40Z
dc.date.available2026-07-07T09:42:40Z
dc.descriptionThe conformational space of the dimyristoyl phosphatidylcholine (DMPC) 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.
dc.description31 pages, 6 Tables, 4 Figures
dc.identifierhttps://arxiv.org/abs/0806.0774
dc.identifierhttp://arxiv.org/abs/0806.0774
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/162266
dc.subjectOther Condensed Matter
dc.subjectSoft Condensed Matter
dc.titleDFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
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