A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods

文献类型： 外文期刊

第一作者： Liu, Zhimin

作者： Liu, Zhimin;Ma, Liping;Xu, Zhigang;Wang, Dan;Yang, Yuming;Duan, Yunli;Lin, Tao;Liu, Hongcheng

作者机构：

关键词： computational simulation; molecularly imprinted polymers; intermolecular interaction

期刊名称：POLYMERS （ 影响因子：4.329； 五年影响因子：4.493 ）

ISSN：

年卷期： 2021 年 13 卷 16 期

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收录情况： SCI

摘要： Molecularly imprinted polymers (MIPs) are obtained by initiating the polymerization of functional monomers surrounding a template molecule in the presence of crosslinkers and porogens. The best adsorption performance can be achieved by optimizing the polymerization conditions, but this process is time consuming and labor-intensive. Theoretical calculation based on calculation simulations and intermolecular forces is an effective method to solve this problem because it is convenient, versatile, environmentally friendly, and inexpensive. In this article, computational simulation modeling methods are introduced, and the theoretical optimization methods of various molecular simulation calculation software for preparing molecularly imprinted polymers are proposed. The progress in research on and application of molecularly imprinted polymers prepared by computational simulations and computational software in the past two decades are reviewed. Computer molecular simulation methods, including molecular mechanics, molecular dynamics and quantum mechanics, are universally applicable for the MIP-based materials. Furthermore, the new role of computational simulation in the future development of molecular imprinting technology is explored.

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