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分子印迹聚合物的合理设计。

Rational design of molecularly imprinted polymers.

作者信息

Curk Tine, Dobnikar Jure, Frenkel Daan

机构信息

International Research Center for Soft Matter, Beijing University of Chemical Technology, Beijing, China.

Department of Chemistry, University of Cambridge, Cambridge, UK.

出版信息

Soft Matter. 2016 Jan 7;12(1):35-44. doi: 10.1039/c5sm02144h.

Abstract

Molecular imprinting is the process whereby a polymer matrix is cross-linked in the presence of molecules with surface sites that can bind selectively to certain ligands on the polymer. The cross-linking process endows the polymer matrix with a chemical 'memory', such that the target molecules can subsequently be recognized by the matrix. We present a simple model that accounts for the key features of this molecular recognition. Using a combination of analytical calculations and Monte Carlo simulations, we show that the model can account for the binding of rigid particles to an imprinted polymer matrix with valence-limited interactions. We show how the binding multivalency and the polymer material properties affect the efficiency and selectivity of molecular imprinting. Our calculations allow us to formulate design criteria for optimal molecular imprinting.

摘要

分子印迹是这样一个过程

在具有能够选择性结合聚合物上某些配体的表面位点的分子存在下,使聚合物基质交联。交联过程赋予聚合物基质一种化学“记忆”,使得目标分子随后能够被基质识别。我们提出了一个解释这种分子识别关键特征的简单模型。通过结合解析计算和蒙特卡罗模拟,我们表明该模型能够解释刚性颗粒与具有价态受限相互作用的印迹聚合物基质的结合。我们展示了结合多价性和聚合物材料特性如何影响分子印迹的效率和选择性。我们的计算使我们能够制定出最佳分子印迹的设计标准。

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