Self-assembly of lamellar lipid-DNA complexes simulated by explicit solvent counterion model. 2010

Lianghui Gao, and Jun Cao, and Weihai Fang
College of Chemistry, Beijing Normal University, Beijing 100875, China. lhgao@bnu.edu.cn

The dissipative particle dynamics simulations with explicit solvent and counterions are used to mimic the self-assembly of lamellar cationic lipid-DNA (CL-DNA)complexes. We found that the formation of the complexes is associated with the releasing of 70% DNA counterions and 90% lipid counterions. The trapped DNA and CL charges together with their counterions inside the complex still keep the interior neutral, which stabilized the structure. Simulations in constant pressure ensemble following the self-assembly show that the DNA interaxial spacing as a function of the inversed CL concentrations 1/phi(c) is linear at low phi(c) and nonlinear at high phi(c). The attraction between the DNA and the CLs as well as the repulsion between the DNA strands impose stretching stress on the membrane so that the averaged area per lipid is dependent on the CL concentration, which in turn determines the behavior of the DNA spacing.

UI MeSH Term Description Entries
D008051 Lipid Bilayers Layers of lipid molecules which are two molecules thick. Bilayer systems are frequently studied as models of biological membranes. Bilayers, Lipid,Bilayer, Lipid,Lipid Bilayer
D008055 Lipids A generic term for fats and lipoids, the alcohol-ether-soluble constituents of protoplasm, which are insoluble in water. They comprise the fats, fatty oils, essential oils, waxes, phospholipids, glycolipids, sulfolipids, aminolipids, chromolipids (lipochromes), and fatty acids. (Grant & Hackh's Chemical Dictionary, 5th ed) Lipid
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D004247 DNA A deoxyribonucleotide polymer that is the primary genetic material of all cells. Eukaryotic and prokaryotic organisms normally contain DNA in a double-stranded state, yet several important biological processes transiently involve single-stranded regions. DNA, which consists of a polysugar-phosphate backbone possessing projections of purines (adenine and guanine) and pyrimidines (thymine and cytosine), forms a double helix that is held together by hydrogen bonds between these purines and pyrimidines (adenine to thymine and guanine to cytosine). DNA, Double-Stranded,Deoxyribonucleic Acid,ds-DNA,DNA, Double Stranded,Double-Stranded DNA,ds DNA
D012997 Solvents Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant & Hackh's Chemical Dictionary, 5th ed) Solvent

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