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Reference type: Conference Proceeding
Authors: Li S, Fang L
Publication date: 2014
Article title: Modeling of the Adsorption Mechanisms and Selectivity of the Molecular Imprinted Particles for Norfloxacin.
Page numbers: 121-124
DOI: 10.4028/www.scientific.net/AMR.1030-1032.121 Alternative URL: http://www.scientific.net/AMR.1030-1032.121

Proceedings title: Advanced Materials Research
Editors: Cao JCM, Sung WP, Chen R
Publisher: Trans Tech Publications
City: Switzerland
Volume number: 1030-1032
Conference information: Materials, Transportation and Environmental Engineering II

Abstract: Molecular conformation and binding modeling were built by Hyperchem 8.0 computational chemistry package and the optimum molecular conformation was obtained by molecular mechanics optimizer. It was found that there were two types of binding sites for norfloxacin on the molecular imprinted particles (MIPs).One was the hydrogen bonds between oxygen atom of MIPs with the carbonyl group of norfloxacin and the other one was the hydrogen bonds between oxygen atom of MIPs with the hydroxyl group of norfloxacin. Moreover, the energies change of the molecules were1.69 x 10^6 J/mol, 1.80 x 10^6 J/mol and 5.37 x 10^6 J/mol and 2.54 x 10^6 J/mol during the binding process of the norfloxacin (NOR), ciprofloxacin (CIP), bisphenol A (BPA) and tonalide (TON) onto the MIPs, respectively. The result indicated that the MIPs had a good selectivity for NOR and CIP than BPA and TON.
Template and target information: norfloxacin
Author keywords: Molecular Imprinted Particles, molecular modeling, norfloxacin, Selective binding

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