期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 15, 期 6, 页码 10622-10634出版社
MDPI AG
DOI: 10.3390/ijms150610622
关键词
molecular dynamics; molecular imprinting; molecularly imprinted polymer; nuclear magnetic resonance; propranolol
资金
- Swedish Knowledge Foundation (KKS) [2010-0223]
- Swedish Research Council (VR) [2006-6041]
- Linnaeus University
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.
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