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Reference type: Journal
Authors: Shoravi S, Olsson GD, Karlsson BCG, Nicholls IA
Article Title: 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.
Publication date: 2014
Journal: International Journal of Molecular Sciences
Volume: 15
Issue: (6)
Page numbers: 10622-10634.
DOI: 10.3390/ijms150610622

Abstract: 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.
Template and target information: propranolol
Author keywords: Molecular dynamics, molecular imprinting, molecularly imprinted polymer, Nuclear magnetic resonance, propranolol

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