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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
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. (BBCL ; BMC)ORCID iD: 0000-0003-4037-1992
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. (CCBG ; PPL ; BMC)ORCID iD: 0000-0002-7392-0591
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University. (Linnaeus University Centre for Biomaterials Chemistry ; BBCL)ORCID iD: 0000-0002-0407-6542
2014 (English)In: International Journal of Molecular Sciences, ISSN 1422-0067, E-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
Organic Chemistry
Research subject
Chemistry, Organic Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-36837DOI: 10.3390/ijms150610622ISI: 000338639000085OAI: oai:DiVA.org:lnu-36837DiVA: diva2:745466
Available from: 2014-09-10 Created: 2014-09-10 Last updated: 2017-02-16Bibliographically approved

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Shoravi, SiamakOlsson, Gustaf D.Karlsson, Björn C. G.Nicholls, Ian A.
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