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Pearlman, D.A., Case, D.A., Caldwell, J.W., Ross, W.S., Cheatham, T.E. III, DeBolt, S., Ferguson, D., Seibel, G. and Kollman, P. (1995) AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Computer Physics Communications, 91, 1-41. doi:10.1016/0010-4655(95)00041-D

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• TITLE: 1,4-DHP-lipid parameters and rod like micellae

  AUTHORS: Inta Liepina, Cezary Czaplewski, Adam Liwo, Gunars Duburs

  KEYWORDS: Lipid; Gene Transfection; Rod-Like Structure; Worm-Like Micellae; Tubular Micellae; Molecular Dynamics

  JOURNAL NAME: Journal of Biophysical Chemistry, Vol.2 No.4, November 9, 2011

  ABSTRACT: The cationic amphiphilic lipid type compound 1,1’-{[3,5-bis(dodecyloxycarbonyl)-4-phenyl-1,4- dihydropyridin-2,6-diyl]dimethylene} bispyridinium dibromide (1,4-DHP lipid) (charge +2), is a gene transfection agent. The electronic structure of 1,4-DHP lipid molecule was investigated by ab initio quantum mechanics, the charges were derived, and the supramolecular structure formed by 1,4-DHP lipid molecules in water was investigated by means of molecular dynamics simulation, f99 force field, version AMBER 8.0. During the molecular dynamics simulations of 10 ns of MD 1,4-DHP lipid formed a worm-like micellae, which was preserved during the time course of 300 ns of MD simulations. Result was confirmed with the electron microscopy showing extended, rod-like structures as one of the 1,4-DHP lipid supramolecular structures, which are expected to be formed at high 1,4-DHP lipid concentrations.