Implicit solvent coarse-grained model of polyamidoamine dendrimers: Role of generation and pH

Leebyn Chong, Fikret Aydin, Meenakshi Dutt

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Highly branched polymers such as polyamidoamine (PAMAM) dendrimers are promising macromolecules in the realm of nanobiotechnology due to their high surface coverage of tunable functional groups. Modeling efforts of PAMAM can provide structural and morphological properties, but the inclusion of solvents and the exponential growth of atoms with generations make atomistic simulations computationally expensive. We apply an implicit solvent coarse-grained model, called the Dry Martini force field, to PAMAM dendrimers. The reduced number of particles and the absence of a solvent allow the capture of longer spatiotemporal scales. This study characterizes PAMAM dendrimers of generations one through seven in acidic, neutral, and basic pH environments. Comparison with existing literature, both experimental and theoretical, is done using measurements of the radius of gyration, moment of inertia, radial distributions, and scaling exponents. Additionally, ion coordination distributions are studied to provide insight into the effects of interior and exterior protonation on counter ions. This model serves as a starting point for future designs of larger functionalized dendrimers.

Original languageEnglish (US)
Pages (from-to)920-926
Number of pages7
JournalJournal of Computational Chemistry
Volume37
Issue number10
DOIs
StatePublished - Apr 15 2016

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Keywords

  • Coarse-graining
  • Dendrimers
  • Molecular dynamics
  • Polymers

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