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Vestnik Yuzhno-Ural'skogo Gosudarstvennogo Universiteta. Seriya "Matematika. Mekhanika. Fizika", 2012, Issue 6, Pages 89–96
(Mi vyurm112)
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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.
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
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https://www.mathnet.ru/eng/vyurm112 https://www.mathnet.ru/eng/vyurm/y2012/i6/p89
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Abstract page: | 112 | Full-text PDF : | 80 | References: | 27 |
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