采用计算化学方法确定氨基酸的极化率

Polarizability Determination of Amino Acids by Computational Chemistry Methods

本文采用计算化学软件Gaussian03搭建了二十种氨基酸优化结构。采用Gaussian03计算出氨基酸及其离子的能量,并应用二级微扰理论计算了氨基酸的极化率。用简单纯计算方法得到人体必需的、半必需的以及非必需的氨基酸极化率,将它们与实验方法得到的极化率比较,多数符合较好,证明计算方法有一定可取性。此外,研究了极化率与必需和非必需氨基酸的关系。

In this research,the optimized structures of twenty amino acids were built by Gaussian03.Gaussian03 was applied to calculate the energy of amino acids and their ions.The second-order perturbation theory was used to calculate the polarizability of amino acids.The polarizability of the essential amino acids,semi-essential amino acids and nonessential amino acids in human bodies were obtained by a simply pure method of calculation.They are mainly in accordance with the experimental results.It proves that the method of calculation is effective basically.Further,the relation of polarizability and essential amino acids,nonessential amino acids has been studied.