Molecular Dynamic Simulation of Pre- polymerization Process of Dipicolinic Acid Molecular Imprinting Polymer

In this study, initially pre-polymerization process of Dipicolinic acid molecular imprinting polymer was simulated using molecular dynamics. Then a suitable functional monomer molecule was selected for its imprinting. In the following, type of intermolecular bonding between the selected functionalized monomer and Dipicloinic acid was determined. To simulate, at first the virtual library of eight common functional monomer in molecular imprinting technology was formed. And then by examining the potential binding energy of each of these monomers with Dipicloinic acid molecule, functional monomer with the highest binding energy was selected as the optimal functional monomer. 2-vinyl pyridine monomer with energy levels 3.93 kcal/mol acrylic acid monomers with potential energy 3.15 kcal/mol and mta-acrylic acid with potential energy 2.78 kcal/mol were chosen for molecular imprinting. Finally in order to better understand how linking functional monomer and Dipicolinic acid molecules in the polymer structure, functional groups capable of establishing hydrogen bonds were predicted.