University of Hertfordshire

From the same journal

By the same authors

  • Teresa S. Barata
  • Steve Brocchini
  • Ian Teo
  • Sunil Shaunak
  • Mire Zloh
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Original languageEnglish
Pages (from-to)2741-9
Number of pages9
JournalJournal of Molecular Modeling
Volume17
Issue11
DOIs
Publication statusPublished - 2011

Abstract

The molecular modeling of hyperbranched molecules is currently constrained by difficulties in model building, due partly to lack of parameterization of their building blocks. We have addressed this problem with specific relevance to a class of hyperbranched macromolecules known as dendrimers by describing a new concept and developing a method that translates monomeric linear sequences into a full atomistic model of a hyperbranched molecule. Such molecular-modeling-based advances will enable modeling studies of important biological interactions between naturally occurring macromolecules and synthetic macromolecules. Our results also suggest that it should be possible to apply this sequence-based methodology to generate hyperbranched structures of other dendrimeric structures and of linear polymers.

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