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Authors: Saputra A, Wijaya K, Armunato R, Tania L, Tahir I
Article Title: Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches.
Publication date: 2017
Journal: Indonesian Journal of Chemistry
Volume: 17
Issue: (3)
Page numbers: 516-522.
DOI: 10.22146/ijc.24311
Alternative URL: http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/viewFile/1287/1303
Abstract: Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (Δ EMM) from molecular dynamics simulation and confirmed further by quantum potential energy (Δ EDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N'-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.
Template and target information: R(+)-cathinone, cathinone
Author keywords: R(+)-cathinone, molecular imprinted polymer, functional monomer, Molecular dynamics, DFT calculation
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