期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 12, 期 8, 页码 4781-4804出版社
MDPI
DOI: 10.3390/ijms12084781
关键词
molecular recognition; imprinted polymer; simulation; adsorption; rebinding; Monte Carlo; dynamics
资金
- Engineering and Physical Sciences Research Council [EP/D074762/1] Funding Source: researchfish
- EPSRC [EP/D074762/1] Funding Source: UKRI
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.
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