尿嘧啶和它的分子识别膜之间相互作用机理的理论研究

Theoretical study on interaction mechanism between uracil and its molecularly imprinted membrane

运用密度泛函方法研究尿嘧啶分子识别膜的作用机理,提出了分子识别膜的4种可能的分子间相互作用方式,对基于分子间氢键相互作用构建的复合物结构进行了优化,求得了相应的结合能;同时,对这4种可能存在的复合物的振动模式实施了理论计算预测,并与实验数据相对比,最终推断出该分子识别膜内的主要作用方式。

The interaction mechanism between uracil and its molecularly imprinted membrane has been investigated by Density Function Theory （DFT） method. Four possible complex models of the interaction between uracil and the membrane molecules were designed. Their complete geometry optimizations were carried out and binding energies were estimated. The normal mode analyses of the four complexes were performed, and the calculated frequencies were compared with the experimental datum. At last, the primary mode of the interaction is concluded based on the binding energy and vibration spectrum.