title: On the influence of crosslinker on template complexation in molecularly imprinted polymers: a computational study of prepolymerization mixture events with correlations to template-polymer recognition behavior and NMR spectroscopic studies.
abstract: Aspects of the molecular-level basis for the function of ethylene glycol dimethacrylate and trimethylolproprane trimethacrylate crosslinked methacrylic acid copolymers molecularly imprinted with (S)-propranolol have been studied using a series of all-component and all-atom molecular dynamics studies of the corresponding prepolymerization systems. The crosslinking agents were observed to contribute to template complexation, and the results were contrasted with previously reported template-recognition behavior of the corresponding polymers. Differences in the extent to which the two crosslinkers interacted with the functional monomer were identified, and correlations were made to polymer-ligand recognition behavior and the results of nuclear magnetic resonance spectroscopic studies studies. This study demonstrates the importance of considering the functional monomer-crosslinker interaction when designing molecularly imprinted polymers, and highlights the often neglected general contribution of crosslinker to determining the nature of molecularly imprinted polymer-template selectivity.
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnæus University Centre for Biomaterials Chemistry, Linnæus University, SE-391 82 Kalmar, Sweden. siamak.shoravi@lnu.se.
authors.forename: Siamak
authors.initials: S
authors.lastname: Shoravi
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnæus University Centre for Biomaterials Chemistry, Linnæus University, SE-391 82 Kalmar, Sweden. gustaf.olsson@lnu.se.
authors.forename: Gustaf D
authors.initials: GD
authors.lastname: Olsson
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnæus University Centre for Biomaterials Chemistry, Linnæus University, SE-391 82 Kalmar, Sweden. bjorn.karlsson@lnu.se.
authors.forename: Björn C G
authors.initials: BC
authors.lastname: Karlsson
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnæus University Centre for Biomaterials Chemistry, Linnæus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008689:Methacrylates / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D054802:Molecular Imprinting; D011108:Polymers / Q000737:chemistry*
chemical_list: D008689:Methacrylates; D011108:Polymers; C004919:ethylene dimethacrylate; C028643:trimethylolpropane trimethacrylate