胰岛素分子主链构象的CNDO/2计算和比较

The Calculation and Oomparision of the Main Chain of Insulin Molecules by CNDO/2 Method

对蛋白质分子进行量子化学计算常采用如下方法:以肽基和残基侧链为基本计算单元,使对蛋白质分子的计算分解成各次单元的计算(图10)。计算时往往根据构象图选择代表点以减少工作量。例如,计算木瓜蛋白酶时,根据其构象图,212个肽基被分为10组,每组中选取1个代表点进行计算。用同样的方法处理残基侧链的计算。

Considering the importance of the secondary structure of protein, we altered the scheme of the calculation scheme of the main chain of insulin molecules by CNDO/2 method. Using the scheme of the non-peptide cutting we proposed, we calculated and compared the atomic charge distribution of the monomeric molecule Ⅰ and monomeric molecule Ⅱ in insulin's crystal. The results we obtained reflect the efforts of secondary structure of insulin molecule on its main chain's charge distribution.