中文摘要：

使用Gaussian03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。

英文摘要：

The pre-organization system with Leu-Phe as template, methacrylic acid as functional monomer, ethylene glycol dimethacrylate as cross linking agent and triflouroacetic acid as auxiliary solvent was studied by Gaussian 03 software. The influence of amount of monomer, auxiliary solvent and crossl inking agent on the concentration of template complexes was investigated by computer simulation. The optimized synthesis condition was determined based on the simulation. The related molecular imprinted polymer was synthesized according to the simulation results and then molecular recognition capability was studied experimentally. Some experiment phenomena were explained base on the simulation and experimental results. It is helpful to synthesize molecular imprinted polymer with high affinity and selectivity, and to investigate the molecular recognition mechanism by computer simulation.