Next Article in Journal
Solvolyses of Benzoyl Chlorides in Weakly Nucleophilic Media
Next Article in Special Issue
Molecularly Imprinted Polymers: Present and Future Prospective
Previous Article in Journal
Anti-Fatigue Properties of Tartary Buckwheat Extracts in Mice
Previous Article in Special Issue
To Remove or Not to Remove? The Challenge of Extracting the Template to Make the Cavities Available in Molecularly Imprinted Polymers (MIPs)
Article

Molecular Recognition Effects in Atomistic Models of Imprinted Polymers

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.
Int. J. Mol. Sci. 2011, 12(8), 4781-4804; https://doi.org/10.3390/ijms12084781
Received: 10 June 2011 / Revised: 8 July 2011 / Accepted: 25 July 2011 / Published: 28 July 2011
(This article belongs to the Special Issue Molecular Imprinting Science and Technology)
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. View Full-Text
Keywords: molecular recognition; imprinted polymer; simulation; adsorption; rebinding; Monte Carlo; dynamics molecular recognition; imprinted polymer; simulation; adsorption; rebinding; Monte Carlo; dynamics
Show Figures

MDPI and ACS Style

Dourado, E.M.A.; Herdes, C.; Tassel, P.R.V.; Sarkisov, L. Molecular Recognition Effects in Atomistic Models of Imprinted Polymers. Int. J. Mol. Sci. 2011, 12, 4781-4804. https://doi.org/10.3390/ijms12084781

AMA Style

Dourado EMA, Herdes C, Tassel PRV, Sarkisov L. Molecular Recognition Effects in Atomistic Models of Imprinted Polymers. International Journal of Molecular Sciences. 2011; 12(8):4781-4804. https://doi.org/10.3390/ijms12084781

Chicago/Turabian Style

Dourado, Eduardo M. A., Carmelo Herdes, Paul R. Van Tassel, and Lev Sarkisov. 2011. "Molecular Recognition Effects in Atomistic Models of Imprinted Polymers" International Journal of Molecular Sciences 12, no. 8: 4781-4804. https://doi.org/10.3390/ijms12084781

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop