title: Mechanisms underlying molecularly imprinted polymer molecular memory and the role of crosslinker: resolving debate on the nature of template recognition in phenylalanine anilide imprinted polymers.
abstract: A series of molecular dynamics simulations of prepolymerization mixtures for phenylalanine anilide imprinted co-(ethylene glycol dimethacrylate-methacrylic acid) molecularly imprinted polymers have been employed to investigate the mechanistic basis for template selective recognition in these systems. This has provided new insights on the mechanisms underlying template recognition, in particular the significant role played by the crosslinking agent. Importantly, the study supports the occurrence of template self-association events that allows us to resolve debate between the two previously proposed models used to explain this system's underlying recognition mechanisms. Moreover, the complexity of the molecular level events underlying template complexation is highlighted by this study, a factor that should be considered in rational molecularly imprinted polymer design, especially with respect to recognition site heterogeneity.
authors.affiliation: Bioorganic and Biophysical Chemistry Laboratory, School of Natural Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden.
authors.forename: Gustaf D
authors.initials: GD
authors.lastname: Olsson
authors.forename: Björn C G
authors.initials: BC
authors.lastname: Karlsson
authors.forename: Siamak
authors.initials: S
authors.lastname: Shoravi
authors.forename: Jesper G
authors.initials: JG
authors.lastname: Wiklander
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
mesh_terms: D003432:Cross-Linking Reagents / Q000737:chemistry*; D008689:Methacrylates / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D054802:Molecular Imprinting; D010649:Phenylalanine / Q000031:analogs & derivatives* / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*
chemical_list: D003432:Cross-Linking Reagents; D008689:Methacrylates; D011108:Polymers; C060198:phenylalanine anilide; C008384:methacrylic acid; D010649:Phenylalanine; C004919:ethylene dimethacrylate