Journal
JOURNAL OF MOLECULAR RECOGNITION
Volume 25, Issue 2, Pages 69-73Publisher
WILEY
DOI: 10.1002/jmr.2147
Keywords
molecularly imprinted polymer; MIP; molecular dynamics; molecular recognition; phenylalanine anilide
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Funding
- Swedish Research Council (VR)
- Swedish Knowledge Foundation (KKS)
- Carl Trygger's Foundation
- Crafoord Foundation
- Linnaeus University
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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. Copyright (c) 2012 John Wiley & Sons, Ltd.
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