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.
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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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