Molecular recognition effects in atomistic models of imprinted polymers

Eduardo M. A. Dourado, Carmelo Herdes, Paul R. Van Tassel, Lev Sarkisov

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4781-4804
Number of pages24
JournalInternational Journal of Molecular Sciences
Volume12
Issue number8
DOIs
Publication statusPublished - Aug 2011

Fingerprint

Pyrazines
Molecular recognition
pyrazines
Polymers
pyrimidines
Complexation
Molecules
polymers
Polymerization
Adsorption
Binding sites
Functional groups
polymerization
molecules
adsorption
templates
selectivity
Binding Sites
pyrimidine

Keywords

  • Adsorption
  • Dynamics
  • Imprinted polymer
  • Molecular recognition
  • Monte Carlo
  • Rebinding
  • Simulation

Cite this

Molecular recognition effects in atomistic models of imprinted polymers. / Dourado, Eduardo M. A.; Herdes, Carmelo; Van Tassel, Paul R.; Sarkisov, Lev.

In: International Journal of Molecular Sciences, Vol. 12, No. 8, 08.2011, p. 4781-4804.

Research output: Contribution to journalArticle

Dourado, Eduardo M. A. ; Herdes, Carmelo ; Van Tassel, Paul R. ; Sarkisov, Lev. / Molecular recognition effects in atomistic models of imprinted polymers. In: International Journal of Molecular Sciences. 2011 ; Vol. 12, No. 8. pp. 4781-4804.
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