肽酰转移酶催化肽键形成机理的理论计算研究

蛋白质合成过程关键的一步，由肽酰转移酶参与的肽键形成机理是一个基础的被长期讨论的生物分子学问题．早在三十几年前，就已经知道肽酰转移酶对肽键的合成起至关重要的作用．并且也知道肽酰转移酶是一个大的核蛋白，即包括很多蛋白质和RNA的大分子．但是一直以来科学家都认为，这个反应机理应该和丝氨酸水解酶水解蛋白质一样，是一个基于蛋白质催化的过程．

Quantum chemical study on mechanism of ribosomal peptide bond formation catalyzed by peptidyl transferase

In this paper,we report the results of a HF/6-31G** and B3LYP/6-31+G** computational investigation of the title reaction for the peptide bond synthesis catalyzed by a single adenine,guanine or uracil.Thus,the analysis of the geometry and energetics of the critical structures involved in this title reaction yields insight into the catalytic mode of action of RNA molecules.The imino form of adenine should not be considered as a prerequisite for A2451 to have function as a general acid-base catalyst.The other nucletides of RNA,guanine,cytosine,and uracil,have the similar general acid-base catalytic function and mechanism with those of adenine.