基于氢键识别的分子设计

The Molecular Design Based on Hydrogen Bond

利用ＡＭ１方法研究了３，４二羰基苯乙胺与一系列双氨基化合物的分子识别作用。结果表明，双氢键的形成有利于体系能量的降低，并且具有亲疏水环境相一致的分子对有更稳定的能量状态。基于上述讨论，提出了微观环境匹配的识别分子设计原则。

Molecular recognition based upon the hydrogen bond has important bearing on related processes occurring in biological body. In this work, a series of molecule which can form double hydrogen bond with dopaminequinone (Do) have been designed, and the final heat of formation of recognition molecule (HA), Do(HB) and their complex (HAB) have also been calculated respectively by Austin Model 1 (AM1) method. The decrease of △H(△H = HAB - (HA + HB ) ) with the increasing of the distance between double amino groups is found in our calculation results. Thus, the matching of microdomain environment is an important factor that should be considered in molecular designs.