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Molecular Simulations of Recognitive Polymer Networks Prepared by Biomimetic Configurational Imprinting as Responsive Biomaterials

Published online by Cambridge University Press:  01 February 2011

David B. Henthorn  and
Nicholas A. Peppas
David B. Henthorn
Affiliation:
Department of Chemical Engineering, The University of Texas at Austin, Austin, TX, USA
Nicholas A. Peppas
Affiliation:
Department of Chemical Engineering, The University of Texas at Austin, Austin, TX, USA Department of Biomedical Engineering and Division of Pharmaceutics, The University of Texas at Austin, Austin, TX, USA
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Abstract

Proteins, enzymes, and antibodies have the ability to discern specific molecules out of a whole host of species and selectively bind them with remarkable affinity. A route that would enable the creation of synthetic polymers with this binding ability would be a great advance with subsequent applications in chemical sensors, single-molecule separations, and even artificial enzymes. In this work we study the molecular imprinting process whereby a controlled nanostructure consisting of distinct binding sites is created in a polymer network through a templating procedure. Simulations were done to better understand the underlying network structure that gives rise to the increased uptake. An all-atom molecular dynamics simulation was coupled with a kinetic gelation approach to study network formation in the presence of a template. The monomers used were first studied with density-functional theory in order to parameterize a force field for various methacrylates. Simulation results showed three key functional group interactions that lead to successful imprinting and subsequent rebinding.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 787: Symposium G – Molecularly Imprinted Materials , 2003 , G2.1
Copyright
Copyright © Materials Research Society 2004

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References

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