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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
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. (Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID iD: 0000-0003-4037-1992
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. (PPL;Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID iD: 0000-0002-7392-0591
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2013 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 52, no 39, p. 13965-13970Article in journal (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.

Place, publisher, year, edition, pages
2013. Vol. 52, no 39, p. 13965-13970
National Category
Organic Chemistry
Research subject
Chemistry, Organic Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-31002DOI: 10.1021/ie401115fISI: 000326300400011Scopus ID: 2-s2.0-84885232548OAI: oai:DiVA.org:lnu-31002DiVA, id: diva2:676788
Conference
2nd Workshop of the Nano4water Cluster, APR 24-25, 2012, GREECE
Funder
EU, FP7, Seventh Framework ProgrammeAvailable from: 2013-12-06 Created: 2013-12-06 Last updated: 2018-11-02Bibliographically approved

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Olsson, Gustaf D.Karlsson, Björn C. G.Nicholls, Ian A.

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Olsson, Gustaf D.Karlsson, Björn C. G.Nicholls, Ian A.
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