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Title: Computational design of molecularly imprinted polymer for direct detection of melamine in milk
Authors: Bates, Ferdia
Busato, Mirko
Piletska, Elena
Whitcombe, Michael J.
Karim, Kal
Guerreiro, Antonio
de Valle, Manuel del
Giorgetti, Alejandro
Piletsky, Sergey
First Published: 31-Jan-2017
Publisher: Taylor & Francis
Citation: Separation Science and Technology 2017
Abstract: A novel protocol for use of molecularly imprinted polymer (MIP) in analysis of melamine is presented. Design of polymer for melamine has been achieved using a combination of computational techniques and laboratory trials, the former greatly reducing the duration of the latter. The compatibility and concerted effect of monomers and solvents were also investigated and discussed. Two novel open source tools were presented which are: the online polymer calculator from and the application of the Gromacs modelling suite to determine the ideal stoichiometric ratio between template and functional monomer. The MIP binding was characterised for several structural analogues at 1-100 μM concentrations. The use of DVB as cross-linking polymer and itaconic acid as functional monomer allowed synthesis of MIP with imprint factor for melamine IF=2.25. This polymer was used in HPLC for the rapid detection of melamine in spiked milk samples with an experimental run taking 7-8 minutes. This approach demonstrated the power of virtual tools in accelerated design of MIPs for practical applications.
DOI Link: 10.1080/01496395.2017.1287197
ISSN: 0149-6395
eISSN: 1520-5754
Version: Post-print
Status: Peer-reviewed
Type: Journal Article
Rights: Copyright © the authors, 2017. This is an open-access article distributed under the terms of the Creative Commons Attribution-Non Commercial-No Derivatives License (, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
Description: The file associated with this record is under embargo until 12 months after publication, in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.
Appears in Collections:Published Articles, Dept. of Chemistry

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