Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)
Identifieur interne : 001299 ( Main/Exploration ); précédent : 001298; suivant : 001300Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)
Auteurs : S. Krishnamurty [Canada] ; M. Stefanov [Canada] ; T. Mineva [Canada] ; S. Be Gu [Canada] ; J. M. Devoisselle [Canada] ; A. Goursot [Canada] ; R. Zhu [Canada] ; D. R. Salahub [Canada]Source :
- The Journal of Physical Chemistry B [ 1520-6106 ] ; 2008.
Abstract
The 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.
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DOI: 10.1021/jp804934d
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Phys. Chem. B</title><idno type="ISSN">1520-6106</idno><idno type="eISSN">1520-5207</idno><imprint><publisher>American Chemical Society</publisher><date type="e-published" when="2008-09-26">2008</date><date when="2008-10-23">2008</date><biblScope unit="vol">112</biblScope><biblScope unit="issue">42</biblScope><biblScope unit="page" from="13433">13433</biblScope><biblScope unit="page" to="13442">13442</biblScope></imprint><idno type="ISSN">1520-6106</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1520-6106</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract">The 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.</div></front></TEI><affiliations><list><country><li>Canada</li></country><region><li>Alberta</li></region><settlement><li>Calgary</li></settlement><orgName><li>Université de Calgary</li></orgName></list><tree><country name="Canada"><region name="Alberta"><name sortKey="Krishnamurty, S" sort="Krishnamurty, S" uniqKey="Krishnamurty S" first="S." last="Krishnamurty">S. Krishnamurty</name></region><name sortKey="Be Gu, S" sort="Be Gu, S" uniqKey="Be Gu S" first="S." last="Be Gu">S. Be Gu</name><name sortKey="Devoisselle, J M" sort="Devoisselle, J M" uniqKey="Devoisselle J" first="J. M." last="Devoisselle">J. M. Devoisselle</name><name sortKey="Goursot, A" sort="Goursot, A" uniqKey="Goursot A" first="A." last="Goursot">A. Goursot</name><name sortKey="Mineva, T" sort="Mineva, T" uniqKey="Mineva T" first="T." last="Mineva">T. Mineva</name><name sortKey="Salahub, D R" sort="Salahub, D R" uniqKey="Salahub D" first="D. R." last="Salahub">D. R. Salahub</name><name sortKey="Salahub, D R" sort="Salahub, D R" uniqKey="Salahub D" first="D. R." last="Salahub">D. R. Salahub</name><name sortKey="Stefanov, M" sort="Stefanov, M" uniqKey="Stefanov M" first="M." last="Stefanov">M. Stefanov</name><name sortKey="Zhu, R" sort="Zhu, R" uniqKey="Zhu R" first="R." last="Zhu">R. Zhu</name><name sortKey="Zhu, R" sort="Zhu, R" uniqKey="Zhu R" first="R." last="Zhu">R. 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