甘氨酸分子的电子结构和生物活性研究

STUDIES ON ELECTRONIC STRUCTURE AND BIOLOGICAL ACTIVITY OF GLYCINE

用密度泛函理论法ROB3P86(6-31G*)计算出气相甘氨酸分子的8种构象,利用扩展的休克尔理论(EFT)研究了甘氨酸在生物过程中的最有效活性构象;分析分子中的原子净电荷,得出了甘氨酸分子的活性位.

The conformation gas -phrase Glycine has been made by using Density Functional Theory (DFT) methods. The most valid biological activity conformation in biological processes has been explained which based on Extended Huckel Theory (EHT) and the activity site of Glycine has been studied by analyzing atomic net charge of Glycine molecule.