摘要
本文采用引入均匀外电场微扰的量子化学丰经验计算方法(CNDO/2),首次计算了在不同强度和方向的静电场作用下酶分子中典型的活性基团组氨酸残基与水分子的作用能,讨论了其对氨基酸残基质子化过程的影响及pK_α的变化规律。为酶分子催化机理的实验和理论研究提供必要的信息,同时也为量子生物学研究提供一种新的可行方法。
In this paper, we used the quantum chemistry method involving the external electric field perturbation, to calculate the hydration energy of the active site residue in enzymes, discussed its influences on the process of protonization of amino acid residues and change rules of pK_α. We obtained some meaningful results.
