高等学校化学学报 ›› 2006, Vol. 27 ›› Issue (1): 153-155.

• 研究简报 • 上一篇    下一篇

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

陈东辉,孙宏伟,陈兰,沈荣欣,袁静,陈沛全,袁满雪,赖城明   

  1. 南开大学化学系, 南开大学科学计算研究所, 天津 300071
  • 收稿日期:2004-10-15 出版日期:2006-01-10 发布日期:2006-01-10
  • 通讯作者: 孙宏伟(1966年出生), 男, 博士, 副教授, 主要从事分子模拟及结构化学研究. E-mail: sunhw@nankai.edu.cn
  • 基金资助:

    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)和南开大学“南开之星”高性能计算项目资助.

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

CHEN Dong-Hui, SUN Hong-Wei, CHEN Lan, CHEN Rong-Xin, YUAN Jing, CHEN Pei-Quan, YUAN Man-Xue, LAI Cheng-Meng   

  1. Department of Chemistry, Institute of Scientific Computing, Nankai University,  Tianjin 300071, China
  • Received:2004-10-15 Online:2006-01-10 Published:2006-01-10
  • Contact: SUN Hong-Wei, E-mail: sunhw@nankai.edu.cn

摘要:

本文用分子力学和分子动力学方法对二酰胺吡啶修饰杯[4]芳烃与脂肪二羧酸的主客体相互作用进行了研究.

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

Abstract:

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\[4\]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.

Key words: Molecular mechanics; Molecular dynamics; Calix[4]arene; Aliphatic dicarboxylic acid;  Host-guest interaction

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