蛋白质的电子结构与活性关系——理论与计算方法

随着生物工程的发展,要求对蛋白质的电子结构与活性关系进行研究。而不加分割地对蛋白质作完整分子的量子化学计算,至今尚未见报导。其原因在于,未能找到合适的数值计算方法。本文报导了这方面的研究成果。假设一个蛋白质由N个氨基酸残基构成,其中有L对硫-硫键,每一个氨基酸残基有m_n个单元轨道,则整个蛋白质分子的分子轨道可以写成这些单元轨道的线性组合:

On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method

The Eigenequation is derived by the linear combination of unit orbitals approximation to calculate a protein entirely. The extended negative factor counting theorem is proved to solve above eigenequation. The concept of the "active orbitals" is introduced to analyse the calculated results. A series of insulins was calculated as the first application example of the theory and method.