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• Dourado, E
• Herdes, C
• Tassel, P
• Sarkisov, L
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• Herdes, C
• Tassel, P
• Sarkisov, L
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• Herdes, C
• Tassel, P
• Sarkisov, L

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Int. J. Mol. Sci. 2011, 12(8), 4781-4804; doi:10.3390/ijms12084781

Article

Molecular Recognition Effects in Atomistic Models of Imprinted Polymers

Eduardo M. A. Dourado ¹ , Carmelo Herdes ² , Paul R. Van Tassel ³  and Lev Sarkisov ^1,*

¹ Institute for Materials and Processes, School of Engineering, University of Edinburgh, Edinburgh, Midlothian EH9 3JL, UK ² Centro de Química de Évora, Universidade de Évora, Rua Romão Romalho 59, 7000 Évora, Portugal ³ Department of Chemical and Environmental Engineering, Yale University, New Haven, CT 06520-8286, USA

* Author to whom correspondence should be addressed.

Received: 10 June 2011; in revised form: 8 July 2011 / Accepted: 25 July 2011 / Published: 28 July 2011

(This article belongs to the Special Issue Molecular Imprinting Science and Technology)

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Abstract: In this article we present a model for molecularly imprinted polymers, which considers both complexation processes in the pre-polymerization mixture and adsorption in the imprinted structures within a single consistent framework. As a case study we investigate MAA/EGDMA polymers imprinted with pyrazine and pyrimidine. A polymer imprinted with pyrazine shows substantial selectivity towards pyrazine over pyrimidine, thus exhibiting molecular recognition, whereas the pyrimidine imprinted structure shows no preferential adsorption of the template. Binding sites responsible for the molecular recognition of pyrazine involve one MAA molecule and one EGDMA molecule, forming associations with the two functional groups of the pyrazine molecule. Presence of these specific sites in the pyrazine imprinted system and lack of the analogous sites in the pyrimidine imprinted system is directly linked to the complexation processes in the pre-polymerization solution. These processes are quite different for pyrazine and pyrimidine as a result of both enthalpic and entropic effects.

Keywords: molecular recognition; imprinted polymer; simulation; adsorption; rebinding; Monte Carlo; dynamics

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