Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study
Article first published online: 13 FEB 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: 14th International Density Functional Theory Conference
Volume 113, Issue 5, pages 631–636, 5 March 2013
How to Cite
Mineva, T., Krishnamurty, S., Salahub, D. R. and Goursot, A. (2013), Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study. Int. J. Quantum Chem., 113: 631–636. doi: 10.1002/qua.24015
- Issue published online: 28 JAN 2013
- Article first published online: 13 FEB 2012
- Manuscript Accepted: 2 DEC 2011
- Manuscript Revised: 18 NOV 2011
- Manuscript Received: 30 SEP 2011
- dilauroyl phosphatidylcholine;
- Born–Oppenheimer molecular dynamics;
Born–Oppenheimer molecular dynamics (BOMD) in combination with density functional theory, augmented with a damped empirical dispersion term, has been used to study the behavior of dilauroyl phosphatidylcholine (DLPC) isomers with temperature. In contrast to dimyristoyl phosphatidylcholine (DMPC), the BOMD results show the presence of various conformations at different temperatures. The molecular order–disorder process, quantified by the distance-fluctuation criterion as a function of temperature, is characterized by two transitions. This is in line with the known two-phase transitions of DLPC bilayers, involving trans to gauche conformational changes in the alkane chains. The different temperature dependence of the DLPC and DMPC molecules suggests that the experimentally observed unusual dynamics of DLPC bilayers compared to that of longer chain lipids is governed to a large extent by the intramolecular dynamics. A first-principles methodology applied at the molecular level can thus be an appropriate tool for microscopic analysis of the order–disorder transitions, which are related to the molecular structural transformations within large assemblies. © 2012 Wiley Periodicals, Inc.