Molecular dynamics study of the structure and interparticle interactions of polyethylene glycol-conjugated PAMAM dendrimers

J Phys Chem B. 2009 Oct 8;113(40):13202-7. doi: 10.1021/jp906497e.

Abstract

We performed molecular dynamics (MD) simulations of one or two copies of polyethylene glycol of molecular weight 550 (PEG550) and 5000 (PEG5000) daltons, conjugated to generation 3 (G3) to 5 (G5) polyamidoamine (PAMAM) dendrimers with explicit water using a coarse-grained model. We found the radii of gyration of these dendrimer-PEG molecules to be close to those measured in experiments by Hedden and Bauer (Hedden , R. C. ; Bauer , B. J. Macromolecules 2003 , 36 , 1829.). Densely grafted PEG ligands (>50% of the dendrimer surface) extend like brushes, with layer thickness in agreement with theory for starlike polymers. Two dendrimer-PEG complexes in the box drift away from each other, indicating that no aggregation is induced by either short or long PEG chains, conflicting with a recent view that the cytotoxicity of some PEGylated particles might be due to particle aggregation for long PEG lengths.

MeSH terms

  • Computer Simulation*
  • Dendrimers
  • Molecular Structure
  • Polyamines / chemistry*
  • Polyethylene Glycols / chemistry*
  • Static Electricity
  • Water / chemistry

Substances

  • Dendrimers
  • PAMAM Starburst
  • Polyamines
  • Water
  • Polyethylene Glycols