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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。
Using CAP as a template molecule, MAA, AA, AM and MMA as functional monomers, The interaction between CAP and functional monomer in the pre-assembly system was investigated. The effects of solvent (chloroform, methanol and acetonitrile) on the pre-assembly system were investigated. The simulation results were validated by experimental methods. Finally, the relationship between CAP and functional monomer Interaction distance. The results show that the simulation results agree well with the experimental results. The order of the interaction between CAP and functional monomer is MAA> AA> AM> MMA in methanol solvent and the order of AM> MAA> AA> MMA in acetonitrile solvent. The distance between CAP and functional monomer interacting groups is in the range of 1.8-5.0, and there may be strong non-covalent binding between them.