Computational design of molecularly imprinted polymer for direct detection of melamine in milk.pdf (20.77 MB)
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Computational design of molecularly imprinted polymer for direct detection of melamine in milk

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journal contribution
posted on 22.02.2017, 11:32 by Ferdia Bates, Mirko Busato, Elena Piletska, Michael J. Whitcombe, Kal Karim, Antonio Guerreiro, Manuel del de Valle, Alejandro Giorgetti, Sergey Piletsky
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.


This research was supported by the Research Executive Agency (REA) of the European Union under Grant Agreement number PITN-GA-2010-264772 (ITN CHEBANA) and the Spanish ministry of economy MINECO (Project CTQ2013-41577-P). M. del Valle acknowledges support by the Catalonia program ICREA Academia.



Separation Science and Technology 2017

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/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Chemistry


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Separation Science and Technology 2017


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