Density functional theory in investigation of pseudo-immunological specificity of the "artificial receptor" against melamine
DOI:
https://doi.org/10.15587/1729-4061.2014.27658Keywords:
artificial receptor, molecular imprinting, melamine, density functional theory, pseudo-immunological specificityAbstract
In this paper, computational approach for pseudo-immunological specificity investigation of acrylamido-2-methyl-1-propanesulfonic acid (AMPSA), acrylic acid and itaconic acid to a molecule of melamine was developed based on DFT-calculations at the level of theory Rw97XD / 6-31G (d). It should be noted that improving of the ligand-selectivity of "artificial receptor" is an important step in order to achieve sensors with high selectivity. The results of computational experiments show that among the considered monomers AMPSA is most suitable for further synthesis of "artificial receptor" for melamine, as formed the strongest complex with melamine. Conducted theoretical research can be the basis for developing a sensor for melamine, which due to the presence of "artificial receptor" of AMPSA will provide a high selectivity of detection.
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