Meso-scale computer modeling of lipid-DNA complexes for gene therapy

Details Meso-scale computer modeling of lipid-DNA complexes for gene therapy Meso-scale computer modeling of lipid-DNA complexes for gene therapy

2005-09-05

arxiv.org/abs/cond-mat/0509123v1

Physical Review Letters Vol.96, 018102 (2006)

Physics

Condensed Matter

Soft Condensed Matter

4 pages, 3 figures -- submitted for publication August 1, 2005

Scientific paper

10.1103/PhysRevLett.96.018102

We report on a molecular simulation method which captures the self-assembly of cationic lipid-DNA (CL-DNA) gene delivery complexes. Computational efficiency required for large length- and time-scale simulations is achieved through a coarse-grained representation of the intra-molecular details, and via inter-molecular potentials, which effectively mimic the hydrophobic effect {\em without} explicit solvent. In addition to showing spontaneous self-assembly of complexes, the broad utility of the model is illustrated by demonstrating excellent agreement with X-ray diffraction experimental data for the dependence of the spacing between DNA chains on the concentration of CLs. At high concentrations, the large electrostatic pressure induce the formation of pores in the membranes through which the DNA molecules may escape the complex. We relate this observation to the origin of recently observed enhanced transfection efficiency of lamellar CL-DNA complexes at high charge densities.

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