ABSTRACT
This chapter discusses the series of examples of coupled experimental/modeling investigations in the field of self-assembled multivalent nanovectors for biological polyanion binding. Potential heparin-binding agents must therefore be carefully designed in order to operate effectively—furthermore, any protamine substitute must be endowed with the appropriate pharmacokinetic profile. Consequently, nonviral carriers are being designed and developed until alternative techniques for encapsulating nucleic acids can be found. Although viral vehicles are the most commonly used carriers for delivering DNA and have long been used for their high efficiency, their ability to elicit dangerous immunological responses make them problematic in clinical settings. The ability of self-assembled multivalent (SAMul) nanostructures to bind the two polyanions of choice—DNA and heparin—was then tested experimentally via an ethidium bromide displacement assay and a Mallard Blue competition assay. Further understanding of the polyanion selectivity by the SAMul nanostructures was derived again from atomistic simulations.
