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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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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Publication Article, peer reviewed scientific
Title Theoretical studies of 17-beta-estradiol-imprinted prepolymerization mixtures : insights concerning the roles of cross-linking and functional monomers in template complexation and polymerization
Author(s) Olsson, Gustaf ; Karlsson, Björn ; Schillinger, Eric ; Sellergren, Börje ; Nicholls, Ian
Date 2013
English abstract
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.
DOI http://dx.doi.org/10.1021/ie401115f (link to publisher's fulltext)
Publisher American Chemical Society
Host/Issue Industrial and Engineering Chemistry Research;39
Volume 52
ISSN 0888-5885
Pages 13965-13970
Language eng (iso)
Subject(s) molecularly imprinted polymers
solid-phase extraction
mesh ewald method
estrogen-receptor
initial configurations
dynamics simulations
high-throughput
recognition
visualization
nonylphenol
Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/16601 (link to this page)

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