酶催化反应的量子化学研究——组氨酸残基与水分子之间的氢迁移

QUANTUM CHEMISTRY RESEARCH OF ENZYMES: THE DISCUSSION OF THE HYDROGEN MIGRATION BETWEEN HISTICLINE RESIDUE AND WATER MOLECULE

对具有催化作用的酶(侧如胆碱酯酶)的残基和水之间的氢键形成及氢迁移进行了量子化学计算和讨论。从理论上对存在于多种酶催化机理中的一个具有共性的问题予以解释,得到一些的益的结果。

In this paper, we couducted the CNDO/2 quautem chemistry calculation to the hydrogen migration between histicline residues and water molecule of the enzyme degradation sites. From the theoretical point of view. we discussed which of the nucleo group HO5 how to attact the substrate in the catalized hydrolysis reaction, and obtained some useful results.