title: From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers.
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.
authors.affiliation: School of Pharmacy, University of London, 29-39 Brunswick Square, London, WC1N 1AX, UK.
authors.forename: Teresa S
authors.initials: TS
authors.lastname: Barata
authors.forename: Steve
authors.initials: S
authors.lastname: Brocchini
authors.forename: Ian
authors.initials: I
authors.lastname: Teo
authors.forename: Sunil
authors.initials: S
authors.lastname: Shaunak
authors.forename: Mire
authors.initials: M
authors.lastname: Zloh
mesh_terms: D050091:Dendrimers / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D050091:Dendrimers; C104700:PAMAM Starburst