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首页> 外文期刊>International Journal of Molecular Sciences >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
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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

机译：交联剂对分子印迹聚合物中模板络合的影响：与模板聚合物识别行为和NMR光谱研究相关的预聚合混合物事件的计算研究

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摘要

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.
机译：使用一系列相应预聚合的全组分和全原子分子动力学研究，研究了分子印迹有（S）-普萘洛尔的乙二醇二甲基丙烯酸酯和三羟甲基丙烷三甲基丙烯酸丙酯三甲基丙烯酸酯交联的甲基丙烯酸共聚物的分子水平基础系统。观察到交联剂有助于模板络合，并且将结果与先前报道的相应聚合物的模板识别行为进行对比。确定了两种交联剂与功能单体相互作用程度的差异，并与聚合物-配体识别行为和核磁共振波谱研究结果进行了相关。这项研究证明了设计分子印迹聚合物时考虑功能性单体与交联剂相互作用的重要性，并强调了交联剂在确定分子印迹聚合物-模板选择性性质方面通常被忽视的一般贡献。

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