Modelling photosynthetic electron transfer and synthesis of artificial photosynthetic mimics

该项目旨在使用分子模拟方法和光谱学来了解光合作用中电子转移辅因子的蛋白质环境，特别是亚铁醌和氧释放复合物，如何促进电子转移并有助于稳定这些物种。所使用的技术将包括基于密度泛函理论合成化学的电子结构计算、X射线晶体结构测定和高分辨率电子顺磁共振光谱技术。使用晶体学确定的坐标的辅因子和蛋白质原子的电荷分离状态的稳定性和光谱特性将被揭示。有了这样一个基本的理解，我们就可以智能地设计人工系统来模仿自然界捕获太阳能的方法。我们最近在这一领域取得了重大突破，其详细信息载于我们最近的5个出版物中。

This project aims use molecular modelling methods and spectroscopy to understand how the protein environment of electron transfer cofactors in photosysnthesis and in particular the ferroquinone and oxygen evolving complex, facilitates electron transfer and also helps stabilise these species. The techniques used will include electronic structure calculation based on density functional theory synthetic chemistry, X-ray crystal structure determination and high resolution Electron Paramagnetic Resonance spectroscopic techniques. Using crystallographically determined coordinates for the cofactor and protein atoms the stability and spectroscopic characteristics of the charge separated state will be revealed. With such fundamental an understanding we can then proceed to intelligently design artificial systems to mimic nature's method of solar energy capture. We have recently made significant breakthroughs in this area the details of which are contained in our 5 most recent publications listed below.