Bond orientation properties in lipid molecules of membranes: molecular dynamics simulations

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Rabinovich, Alexander L.^1 ; Lyubartsev, Alexander P.^2

Institute of Biology, Karelian Research Center, Russian Academy of Sciences, 11 Pushkinskaya str., Petrozavodsk 185910, Russia^1

Division of Physical Chemistry, Department of Material and Environmental Chemistry, Stockholm University, SE-10691 Stockholm, Sweden^2

关键词: Atomistic molecular dynamics simulations;    Bond orientation;    Degree of unsaturations;    Lipid molecules;    Molecular dynamics simulations;    Orientational fluctuations;    Phosphatidylcholine;    Unsaturated chains;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012022/pdf
DOI  :  10.1088/1742-6596/510/1/012022

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

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.