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Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2012, Issue 6, Pages 89–96 (Mi vyurm112)  

Physics

Estimation of parameters of the large-grained model of lipids with quantum-chemical methods

A. V. Ivanova, V. P. Beskachko

South Ural State University

Abstract: A large-grained model of a lipid bilayer is analyzed in the article. The parameters of the intramolecular potentials of coarse-grained dipalmitoilphosphatidilcholine (DpPC) molecule are determined by adjusting to its mechanical properties evaluated by quantum-chemical calculations from first principles. Physicochemical properties of the bilayer obtained by the offered model are in good agreement with the experimental results.

Keywords: lipids, lipid membranes, quantum chemistry, molecular dynamics.

Full text: PDF file (1282 kB)
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UDC: 577.352.22
Received: 10.01.2012

Citation: A. V. Ivanova, V. P. Beskachko, “Estimation of parameters of the large-grained model of lipids with quantum-chemical methods”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2012, no. 6, 89–96

Citation in format AMSBIB
\Bibitem{IvaBes12}
\by A.~V.~Ivanova, V.~P.~Beskachko
\paper Estimation of parameters of the large-grained model of lipids with quantum-chemical methods
\jour Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz.
\yr 2012
\issue 6
\pages 89--96
\mathnet{http://mi.mathnet.ru/vyurm112}


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