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使用Gaussian 03软件研究以Leu-Phe为模板,甲基丙烯酸为功能单体,乙二醇二甲基丙烯酸酯为交联剂,三氟乙酸为助溶剂的分子印迹预组装体系。计算了功能单体、助溶剂和交联剂加入量对各种模板复合物浓度的影响,进而确定了Leu-Phe分子印迹聚合物的合成条件。按条件合成聚合物后考察其识别性能,并结合计算模拟和实验结果解释实验现象。计算模拟可能有助于合成高特异性和亲和性分子印迹聚合物,探讨了分子印迹聚合物的分子识别机理。
Gaussian 03 software was used to study the molecularly imprinted pre-assembly system with Leu-Phe as template, methacrylic acid as functional monomer, ethylene glycol dimethacrylate as crosslinking agent and trifluoroacetic acid as cosolvent. The influence of the amount of functional monomer, cosolvent and crosslinking agent on the concentration of various template complexes was calculated, and the synthesis conditions of Leu-Phe molecularly imprinted polymer were determined. The conditions for the synthesis of polymers were investigated after identification of its performance, combined with computational simulation and experimental results to explain the experimental phenomenon. Computational simulation may help to synthesize highly specific and affinity molecularly imprinted polymers, and discuss the molecular recognition mechanism of molecularly imprinted polymers.