NAD^＋的多形态和不规则  

Polymorphism and Disorder of NAD^＋

作　　者：邢波[1] 

机构地区：[1]北京市理化分析测试中心,北京100089

出　　处：《现代科学仪器》2014年第3期242-248,共7页Modern Scientific Instruments

摘　　要：此研究采用理论计算得出NAD^＋的优化结构为环形。NAD^＋中有五个较强的O-H和N—H拉伸振动方式。经研究，由于O-H…O和N-H…N氢键的方向不同，发现了NAD^＋许多重要形式中的五种多形态。NAD^＋呈环状，能与一些分子反应。应用剪切力的概念，讨论了NAD^＋多形态的机理。说明了NAD^＋的作用机理。NAD^＋是一种辅酶，由于形状的改变而成为不规则，即NAD^＋呈现多形态。在NAD^＋的多形态中，最稳定的结构具有最小的熵。经热力学研究发现，NAD^＋的多形态和低熵值归因于反应中的负Gibbs自由能。讨论了NAD^＋的多形态对其与食物反应的影响。至于NAD^＋的不规则，它取决于NAD^＋分子周围分子的本身性质。In the research, the optimized structure of NAD^＋ was calculated to get a ring shape based on theoretical calculations. There are five stronger O-H and N-H stretches in NAD^＋. Based on investigation, NAD^＋ has many important forms which mean that it has polymorphisms in which five polymorphisms are found due to various directions of hydrogen bonds of O-H…O and N-H…N. NAD^＋ can react with molecules based on ring shapes. The mechanism ofpolymorphism of NAD^＋ was discussed by exerting the concept of shearing force. The mechanism of how NAD^＋ works was illustrated. NAD^＋ is a coenzyme, it will be disorder because of shape changing, namely the polymorphism of NAD^＋. In polymorphisms of NAD^＋, the most stable structure has the smallest entropy. The thermodynamic study found the polymorphism and low entropy of NAD^＋ can contribute to the negative Gibbs free energy in reactions. The effects of polymorphism of NAD^＋ on reactions with foods were discussed. As for the disorder of NAD^＋, it is dependent on the nature of molecules surrounding the NAD^＋ molecule.

关 键 词：NAD^+ 多形态 不规则 计算化学 

分 类 号：TH70[机械工程—仪器科学与技术]