氯霉素分子印迹聚合物预组装过程的分子动力学研究

以氯霉素(CAP)为模板分子,甲基丙烯酸(MAA)、丙烯酸(AA)、丙烯酰胺(AM)、甲基丙烯酸甲酯(MMA)为功能单体,采用分子动力学方法研究了不同预组装体系中CAP与功能单体的相互作用,考察了溶剂(氯仿、甲醇、乙腈)对预组装体系的影响,并采用试验方法验证模拟结果,最后研究了预组装体系中CAP与功能单体相互作用距离。结果表明:模拟结果与实验结果一致,在甲醇溶剂中,CAP与功能单体相互作用强弱顺序为MAA>AA>AM>MMA;乙腈溶剂中顺序为AM>MAA>AA>MMA。CAP与功能单体相互作用基团的距离在1.8~5.0,两者间可能存在较强的非共价结合作用。

Molecular dynamics simulations on the pre-organization system of chloramphenicol molecularly imprinted polymer

An molecular dynamics simulations study was made on molecularly imprinted polymers (MIPs) using chloramphenicol as template, methacrylic acid (MAA), acrylicacid (AA), acrylamide (AM), methyl methacrylate (MMA) as functional monomers respectively. The investigation was carried out for the pre-organization system in order to predict the interaction energies and the effect of solvent (chloroform, methanol, acetonitrile) on the pre-organization system. The corresponding experimental results were used to verify the simulation results. Finally, the binding distance between CAP and monomers was studied. The conclusion shows that the simulation results were consistent with experimental results. The order of interaction energy is MAA>AA>AM>MMA in methanol while AM>MAA> AA>MMA in acetonitrile. The distance of closest approach between CAP and monomers is between (1.8~5.0) , it appears that there may be strong no-colvent interaetion between CAP and monomers.