Bioorganic and Biophysical Chemistry Laboratory, School of Natural Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden.
J Mol Recognit. 2012 Feb;25(2):69-73. doi: 10.1002/jmr.2147.
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.
采用一系列预聚合混合物的分子动力学模拟研究苯丙氨酸苯胺印迹共（乙二醇二甲基丙烯酸酯-甲基丙烯酸）分子印迹聚合物，以探讨模板选择性识别的机制基础。这为模板识别的机制提供了新的见解，特别是交联剂所起的重要作用。重要的是，该研究支持模板自组装事件的发生，这使得我们能够解决之前用于解释该系统的两种识别机制的模型之间的争议。此外，本研究突出了模板络合的分子水平事件的复杂性，这是在合理的分子印迹聚合物设计中应考虑的因素，特别是在识别位点异质性方面。
