计算机分子模拟在分子印迹技术中的应用

传统的分子印迹技术对模板分子、功能单体、交联剂、致孔剂等的筛选往往依靠经验,常通过反复实验对合成条件进行优化,存在实验周期长、耗材量大等问题。计算机分子模拟技术的应用在实验过程中起到可预见性指导作用,可以实现精准识别位点的裁制、识别驱动力的设计,通过结合能等物化特征参数计算优化识别体系的稳定性,从而合理选择模板分子、功能单体、交联剂、致孔剂,优化聚合条件,以提高聚合物识别特异性和亲和力,缩短实验周期,更符合绿色化学的理念。本文简单介绍了计算机分子模拟技术,重点对其在分子印迹技术中的指导作用进行了综述,并对其在分子印迹技术中的应用进行了展望。

Application of Computer Molecular Simulation in Molecular Imprinting Technology

The screening of template molecules, functional monomers, crosslinking agents and porogens using the traditional molecular imprinting techniques usually depends on experience, and the synthesis conditions are generally optimized through repeated experiments.There are someproblems such as long experiment cycle and large consumption of materials, etc.The application of computer molecular simulation technology plays a predictable guiding role in the experimental process, and can realize the precise tailoring of identification sites and the design of the driving force for recognition.The stability of the recognition system is optimizedthrough the calculation of binding energy and other physical and chemical characteristic parameters, thus template molecules, functional monomers, crosslinking agents and porogens can be selected rationally, and the polymerization conditionsare optimized so that the specificity and affinity of polymer recognition can be improved, The experimental cycle is concise and efficient, more in line with the concept of green chemistry. In this paper, computer molecular simulation technology is briefly introduced, especially its guiding role in molecular imprinting technology is reviewed, and its application in molecular imprinting technology is prospected.