Abstract
This edge article reports the multiscale modelling of spermine-functionalised dendrons designed to bind DNA and deliver it. into cells. The modelling provides an insight into the mode of self-assembly of the dendrons, in particular aggregate charge density and shape, and hence suggests explanations for some of the unexpected experimental observations. In particular, the self-assembly model helps explain why the first generation dendron is more effective in binding DNA than the second generation analogue, even though the second generation system has a greater number of surface spermine ligands. Effective self assembly of the first generation dendron leads to a high charge density assembled structure - more effective than the larger number of ligands on the second generation dendron - i.e., less is more. The modelling also suggests an alternative shape of self-assembly for the system with two hydrophobic cholesterol units (rather than one) at the dendron focal point - this may help explain why this system shows much enhanced gene delivery in vitro.
| Original language | English |
|---|---|
| Pages (from-to) | 393-404 |
| Number of pages | 12 |
| Journal | Chemical Science |
| Volume | 1 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 1 Sept 2010 |
Keywords
- DISSIPATIVE PARTICLE DYNAMICS
- POLYMER-CLAY NANOCOMPOSITES
- MOLECULAR-WEIGHT DENDRONS
- AMPHIPHILIC DENDRIMERS
- BUILDING-BLOCKS
- CATIONIC LIPIDS
- CONTROLLABLE NANOMATERIALS
- POLYAMIDOAMINE DENDRIMERS
- SUPRAMOLECULAR STRUCTURES
- MESOSCOPIC SIMULATION