Molecular Recognition Effects in Atomistic Models of Imprinted Polymers

International Journal of Molecular Sciences

Eduardo M. A. Dourado³  Carmelo Herdes¹  Paul R. van Tassel² 

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

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

DOI  :  10.3390/ijms12084781

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2011 by the authors; licensee MDPI, Basel, Switzerland.