Development and application of QM/MM/MD to modelling Rubisco

Rubisco是世界上最丰富的蛋白质，但效率却非常低。Rubisco高度对称的几何结构提供了8个活性位点；然而，实验估计只有6个在催化循环中有活性。由于Rubisco的体积非常大，大约有74000个原子，因此很难用传统的计算化学技术来研究它的反应性。本项目旨在开发和应用混合QM/MM - MD技术，以确定Rubisco催化效率低下的起源。这些方法的成功开发和应用将有助于Rubisco突变变体的建模，以预测突变是否适合作为提高其效率的实验靶点。

Rubisco is the world's most abundant protein and yet is highly inefficient. The highly symmetrical geometry of Rubisco provides for 8 active sites; however, it is estimated experimentally that only 6 are active in the catalytic cycle. Due to the extremely large size, ca. 74 thousand atoms, of Rubisco it has been difficult to investigate its reactivity using conventional computational chemistry techniques. This project is aimed at developing and applying hybrid QM/MM MD techniques to ascertain the origins of the catalytic inefficiency of Rubisco. Successful development and application of such methods will facilitate the modelling of mutated variants of Rubisco to predict if mutations would be appropriate experimental targets to improve its efficiency.