А.Л. Рабинович, А.П. Любарцев.
Ориентационные свойства связей молекул липидов в бислоях: моделирование методом молекулярной динамики
// Труды КарНЦ РАН. No 5. Сер. Математическое моделирование и информационные технологии. Вып. 3. 2012. C. 94-105
A.L. Rabinovich, A.P. Lyubartsev. Bond orientation properties of lipid molecules in bilayers: molecular dynamics simulations // Transactions of Karelian Research Centre of Russian Academy of Science. No 5. Mathematical Modeling and Information Technologies. Vol. 3. 2012. Pp. 94-105
Keywords: Molecular Dynamics simulation, lipid molecules, hydrated bilayers
Molecular dynamics simulations of homogeneous hydrated phosphatidylcholine bilayers of different structures were carried out. Bond orientation properties were studied. Profiles of bond order parameters with respect to the bilayer normal and corresponding probability density distributions of bond orientations were calculated. We demonstrate that the study of the anisotropy degree of probability density distributions of bond orientations allows to distinguish extended regions with different types of angular fluctuations of bonds in a membrane formed by lipid molecules with unsaturated chains.
