Quantum chemical studies on a cooperative proton and electron transfer reaction in protein

在这个项目中，我们从量子力学的角度研究了细胞色素C氧化酶的质子泵机制，它是生物能量传递的基础酶。特别是，我们分析了质子泵浦途径之一D途径中质子的能级和动力学，发现(1)与气相环境相比，蛋白质环境对泵浦质子的势垒变小；(2)D途径上His残基的旋转阻止了质子的倒流。

In this project, we have investigated a proton pumping mechanism of a cytochrom c oxidase, which is a fundamental enzyme for the biological energy transduction, on the basis of quantum mechanics. In particular, we have analyzed the energetics and dynamics of protons in D-pathway, which is one of proton pumping pathways, and found that (1) energy barrier for the pumped proton becomes less due to protein environment in comparison with gas phase environment (2) a rotation of His residue at the D-pathway prevent the backward flow of the proton.