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dc.contributor.authorBarata, Teresa S.
dc.contributor.authorBrocchini, Steve
dc.contributor.authorTeo, Ian
dc.contributor.authorShaunak, Sunil
dc.contributor.authorZloh, Mire
dc.identifier.citationBarata , T S , Brocchini , S , Teo , I , Shaunak , S & Zloh , M 2011 , ' From sequence to 3D structure of hyperbranched molecules : application to surface modified PAMAM dendrimers ' , Journal of Molecular Modeling , vol. 17 , no. 11 , pp. 2741-9 .
dc.identifier.otherPURE: 1457283
dc.identifier.otherPURE UUID: 554b0989-0b0b-41c3-ba4d-f8de974221d4
dc.identifier.otherPubMed: 21279526
dc.identifier.otherScopus: 80255138817
dc.description.abstractThe 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.en
dc.relation.ispartofJournal of Molecular Modeling
dc.titleFrom sequence to 3D structure of hyperbranched molecules : application to surface modified PAMAM dendrimersen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.description.statusPeer reviewed
dc.relation.schoolSchool of Life and Medical Sciences
rioxxterms.typeJournal Article/Review

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