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成中电子转移辅助因子的蛋白质环境，特别是铁醌和放氧复合体是如何促进电子转移的，并帮助稳定这些物种。所使用的技术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电子顺磁共振光谱技术。利用结晶学确定的辅因子和蛋白质原子的坐标，将揭示电荷分离态的稳定性和光谱特征。有了这样的基本理解，我们就可以继续智能地设计人工系统，以模仿自然的太阳能捕获方法。我们最近在这一领域取得了重大突破，具体情况载于以下列出的5份最新出版物。

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.