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Probing the structural and binding mechanism heterogeneity of molecularly imprinted polymers

Schauperl, M; Lewis, DW; (2015) Probing the structural and binding mechanism heterogeneity of molecularly imprinted polymers. Journal of Physical Chemistry B , 119 (2) pp. 563-571. 10.1021/jp506157x. Green open access

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Abstract

We devised a strategy, using a de novo building approach, to construct model molecularly imprinted polymers (MIPs) and assess their ability at binding various target molecules. While our models successfully reproduce the gross experimental selectivities for two xanthines, our atomistic models reveal in detail the considerable heterogeneity of the structure and binding mechanisms of different imprints within such a material. We also demonstrate how nonimprinted regions of a MIP are also responsible for much of binding of target molecules. High levels of cross-linking are shown to produce less specific imprints.

Type: Article
Title: Probing the structural and binding mechanism heterogeneity of molecularly imprinted polymers
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/jp506157x
Publisher version: http://dx.doi.org/10.1021/jp506157x
Language: English
Additional information: Copyright © 2015 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in J. Phys. Chem. B, copyright © American Chemical Society after peer review and technical editing by the publisher.To access the final edited and published work see: http://dx.doi.org/10.1021/jp506157x
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1461220
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