Geodesic
Estimation of parameters of the large-grained model of lipids with quantum-chemical methods
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 6 (2012), pp. 89-96

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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, quantum chemistry, molecular dynamics.
Mots-clés : lipid membranes 
@article{VYURM_2012_6_a13,
     author = {A. V. Ivanova and V. P. Beskachko},
     title = {Estimation of parameters of the large-grained model of lipids with quantum-chemical methods},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {89--96},
     publisher = {mathdoc},
     number = {6},
     year = {2012},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2012_6_a13/}
}
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A. V. Ivanova; V. P. Beskachko. Estimation of parameters of the large-grained model of lipids with quantum-chemical methods. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 6 (2012), pp. 89-96. http://geodesic.mathdoc.fr/item/VYURM_2012_6_a13/