二酰胺吡啶修饰杯[4]芳烃与脂肪二羧酸主客体相互作用的理论研究  

Theoretical Study on Host-guest Interaction Between Bis(amidopyridine)-linked Calix[4] arenes and Aliphatic Dicarboxylic Acids

作　　者：陈东辉[1] 孙宏伟[1] 陈兰[1] 沈荣欣[1] 袁静[1] 陈沛全[1] 袁满雪[1] 赖城明[1] 

机构地区：[1]南开大学化学系,南开大学科学计算研究所天津300071

出　　处：《高等学校化学学报》2006年第1期153-155,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学重点基金(批准号:29832050);教育部高等学校骨干教师资助计划;天津市科委高性能计算基金(批准号:043185111-5);南开大学'南开之星'高性能计算项目资助

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 calix\arene and a series of aliphatic dicarboxylic acids.The computational results indicate that multiple hydrogen bonds were formed between the amide of host molecule and dicarboxylic 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.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.

关 键 词：分子力学 分子动力学 杯[4]芳烃 脂肪二羧酸 主客体相互作用 

分 类 号：O641[理学—物理化学]