中文摘要：

近年来，杯芳烃由于可识别阳离子、阴离子和中性分子等各种客体而受到广泛关注.2002年，Hidekazu等设计合成了二酰胺吡啶修饰杯[4]芳烃，其对脂肪二羧酸具有一定的识别能力，扩展了杯[4]芳烃对中性客体分子识别的种类．

英文摘要：

The interest in calixarenes has been related to their ability as receptors for neutral molecules. In the present paper, molecular mechanics and molecular dynamics simulations were used to investigate the molecular recognition of bis （ amidopyridine ） -linked ealix [ 4 ] arene and a series of aliphatie diearboxylie acids. The computational results indicate that multiple hydrogen bonds were formed between the amide of host molecule and diearboxylie acids guest molecules with different chain lengths, the binding capacity increased with the chain length increasing. The further study results show that average binding energy obtained by molecular dynamic simulation can be in agreement with the experimental binding constants. Meanwhile, the binding energy, which was calculated from the stable conformation gained by dynamic simulation in vacuum and in solution, agrees with the result of the experiment as well.