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Structure and Dynamics of Monomer-Template Complexation: An Explanation for Molecularly Imprinted Polymer Recognition Site Heterogeneity
University of Kalmar, School of Pure and Applied Natural Sciences. (BBCG; BBCL ; PPL ; BMC)ORCID iD: 0000-0002-7392-0591
University of Kalmar, School of Pure and Applied Natural Sciences.
University of Kalmar, School of Pure and Applied Natural Sciences. (BBCL)
University of Kalmar, School of Pure and Applied Natural Sciences.
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2009 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 131, no 37, p. 13297-13304Article in journal (Refereed) Published
Abstract [en]

We here present the first simulation of a complete molecularly imprinted polymer prepolymerization system. Molecular dynamics studies were performed for a system comprising a total of 1199 discrete molecules, replicating the components and concentrations employed in the corresponding polymer synthesis. The observed interactions correlate well with results obtained from (1)H NMR spectroscopic studies. Comparison with simulations performed in the absence of cross-linking agent (ethylene dimethacrylate) demonstrated its significance in the formation of ligand recognition sites. Moreover, the influence of events such as template-template (bupivacaine) and monomer-monomer (methacrylic acid) self-association, porogen-template interactions, and template conformational variability was revealed. The template recognition capacity of the modeled polymer system was verified by synthesis of imprinted and reference polymers and subsequent radioligand binding Analysis. Collectively, through a series of statistical analyses of molecular trajectories in conjunction with spectroscopic data it was demonstrated that an ensemble of complex structures is present in the prepolymerization mixture and that this diversity is the basis for the binding site heterogeneity observed in molecularly imprinted polymers (MIPs) prepared using the noncovalent strategy.

Place, publisher, year, edition, pages
2009. Vol. 131, no 37, p. 13297-13304
National Category
Organic Chemistry
Research subject
Chemistry, Organic Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-2107DOI: 10.1021/ja902087tOAI: oai:DiVA.org:lnu-2107DiVA, id: diva2:309157
Available from: 2010-04-06 Created: 2010-04-06 Last updated: 2017-12-12Bibliographically approved

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Karlsson, Björn C. G.O'Mahony, JohnKarlsson, Jesper G.Nicholls, Ian A.

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Karlsson, Björn C. G.O'Mahony, JohnKarlsson, Jesper G.Nicholls, Ian A.
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