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Theoretical Studies of 17-beta-Estradiol-Imprinted Prepolymerization Mixtures: Insights Concerning the Roles of Cross-Linking and Functional Monomers in Template Complexation and Polymerization
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2013 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 52, no 39, 13965-13970 p.Article in journal, Meeting abstract (Refereed) Published
Abstract [en]

In this study, computational methods were employed in efforts to elucidate physical mechanisms underlying the ligand selectivity of polymeric sorbents produced through the molecular imprinting of 17-beta-estradiol. Previous computational and experimental studies had identified candidate systems applicable to the development of synthetic polymeric receptors for the detection and possible removal of pollutants with endocrine-disrupting properties. Here we present a series of comprehensive molecular dynamics studies of candidate molecular imprinting prepolymerization systems. The results from the studies highlight the role of the cross-linker and the importance of the interplay between functionalities of the various monomers employed in template complexation. The significance of these results for future studies is discussed.

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2013. Vol. 52, no 39, 13965-13970 p.
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Natural Sciences
URN: urn:nbn:se:uu:diva-211892DOI: 10.1021/ie401115fISI: 000326300400011OAI: oai:DiVA.org:uu-211892DiVA: diva2:670490
2nd Workshop of the Nano4water Cluster, APR 24-25, 2012, GREECE
Available from: 2013-12-03 Created: 2013-12-03 Last updated: 2013-12-03Bibliographically approved

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