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