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Bond orientation properties in lipid molecules of membranes: molecular dynamics simulations
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
2014 (English)In: 25th IUPAP Conference on Computational Physics (CCP2013), 2014, 12022Conference paper (Refereed)
Abstract [en]

Atomistic molecular dynamics simulations have been carried out for 16 different fully hydrated phosphatidylcholine lipid bilayers, having 16 or 18 carbon atoms in fully saturated sn-1 chain and from 18 to 22 carbon atoms in sn-2 chain with different degree of unsaturation, with the purpose to investigate the effect of unsaturation on physical properties of lipid bilayers. Special attention has been paid to profiles of C-C and C-H bond order parameters of lipid molecules and the orientational fluctuations of these bond vectors. It was shown that the study of anisotropy degree of bond orientations probability distributions allows distinguishing extended regions with different types of angular fluctuations of bonds in a membrane formed by lipid molecules with unsaturated chains.

Place, publisher, year, edition, pages
2014. 12022
, Journal of Physics Conference Series, ISSN 1742-6588 ; 510
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-116849DOI: 10.1088/1742-6596/510/1/012022ISI: 000350296800022OAI: diva2:809334
25th IUPAP Annual Conference on Computational Physics (CCP), AUG 20-24, 2013, Moscow, Russia


Available from: 2015-05-02 Created: 2015-04-29 Last updated: 2015-05-02Bibliographically approved

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Lyubartsev, Alexander P.
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