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Reference type: Journal
Authors: Singh AK, Singh M
Article Title: Designing L-serine targeted molecularly imprinted polymer via theoretical investigation.
Publication date: 2016
Journal: Journal of Theoretical and Computational Chemistry
Volume: 15
Issue: (5)
Page numbers: ArticleNo1650041.
DOI: 10.1142/S0219633616500413

Abstract: Molecular imprinting is one of few general, nonbiological methods for creating molecular receptors, but the progress in molecular imprinting calls for the predictive tools capable of understanding molecular level complexities of these processes. Thus, computational chemistry which predicts the suitability of functional monomer in designing the sensor for a particular analyte was attempted to design an amino acid (L-serine) sensor based on the molecular imprinting approach using density functional theory (DFT). Here, the computations were carried out to check the feasibility of best suited monomers for imprinting an amino acid (L-serine) in water and allied solvents. DFT method was utilized at B3LYP/6-31++ G(d,p) level to optimize template, monomers and template-monomer complexes and basis set superposition error (BSSE) was corrected by means of the counterpoise (CP) method for complexes in gas phase. All monomers can be utilized for imprinting. 2-vinyl pyridine and acrylamide were found to be good for imprinting serine in water but toluene was found to be good porogen for imprinting serine with functional monomer acrylamide. This study will aid in designing a water-compatible MIP sensor for serine molecules, which could be a biomarker for certain neurological disorders
Template and target information: L-serine, serine
Author keywords: L-serine, amino acid, molecularly imprinted polymer, Density functional theory, water-compatibility


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