Mesoscale computer modeling of Lipid-DNA complexes for gene therapy

Oded Farago, Niels Grønbech-Jensen, Philip Pincus

Research output: Contribution to journalArticlepeer-review

41 Scopus citations


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 intramolecular details and via intermolecular potentials, which effectively mimic the hydrophobic effect without an explicit solvent. 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 induces 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.

Original languageEnglish
Article number018102
JournalPhysical Review Letters
Issue number1
StatePublished - 13 Jan 2006

ASJC Scopus subject areas

  • Physics and Astronomy (all)


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