Authors: Xu S
, Zhang Y
, Wang HY
, Xie YD
, Peng L
Theoretical study on interaction mechanism between uracil and its molecularly imprinted membrane.
Publication date: 2007
Journal: Computers and Applied Chemistry
Alternative URL: http://en.cnki.com.cn/Article_en/CJFDTOTAL-JSYH200706031.htm
Abstract: 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.
Template and target information: uracil
Author keywords: uracil molecularly imprinted membrane, DFT, intermolecular hydrogen bond, binding energy, vibration analysis
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