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On the Influence of Crosslinker on Template Complexation in Molecularly Imprinted Polymers: A Computational Study of Prepolymerization Mixture Events with Correlations to Template-Polymer Recognition Behavior and NMR Spectroscopic Studies
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
2014 (English)In: International Journal of Molecular Sciences, ISSN 1422-0067, Vol. 15, no 6, 10622-10634 p.Article in journal (Refereed) Published
Abstract [en]

Aspects of the molecular-level basis for the function of ethylene glycol dimethacrylate and trimethylolproprane trimethacrylate crosslinked methacrylic acid copolymers molecularly imprinted with (S)-propranolol have been studied using a series of all-component and all-atom molecular dynamics studies of the corresponding prepolymerization systems. The crosslinking agents were observed to contribute to template complexation, and the results were contrasted with previously reported template-recognition behavior of the corresponding polymers. Differences in the extent to which the two crosslinkers interacted with the functional monomer were identified, and correlations were made to polymer-ligand recognition behavior and the results of nuclear magnetic resonance spectroscopic studies studies. This study demonstrates the importance of considering the functional monomer-crosslinker interaction when designing molecularly imprinted polymers, and highlights the often neglected general contribution of crosslinker to determining the nature of molecularly imprinted polymer-template selectivity.

Place, publisher, year, edition, pages
2014. Vol. 15, no 6, 10622-10634 p.
Keyword [en]
molecular dynamics, molecular imprinting, molecularly imprinted polymer, nuclear magnetic resonance, propranolol
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-229968DOI: 10.3390/ijms150610622ISI: 000338639000085PubMedID: 24927149OAI: oai:DiVA.org:uu-229968DiVA: diva2:738693
Available from: 2014-08-19 Created: 2014-08-18 Last updated: 2014-08-19Bibliographically approved

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