Barata, T.S., Brocchini, S., Teo, I., Shaunak, S. and Zloh, M. (2011) From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers. Journal of Molecular Modeling . 10.1007/s00894-011-0966-y.
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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.
|Uncontrolled Keywords:||Hyperbranched molecule – Dendrimer – Molecular modeling – Molecular dynamics|
|Departments, units and centres:||Department of Pharmaceutics > Department of Pharmaceutics|
|Journal or Publication Title:||Journal of Molecular Modeling|
|Deposited By:||Library Staff|
|Deposited On:||27 Feb 2011 18:45|
|Last Modified:||10 Mar 2011 16:28|
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