Physical Chemistry

One of the most interesting and most challenging biological systems is the oxygen-evolving (or water oxidizing) complex – OEC (WOC)  in the photosystem II. It contains very complex Mn4O4 core with a calcium ion. While essential features of the reaction mechanism were addressed by Siegbahn, using the so called cluster model (i.e. model system representing the active site of the enzyme) and recently confirmed by the first high-resolution structure of PSII, the overall detailed mechanistic picture of the water oxidation is not known. In collaboration with the group of Prof. Ryde in Lund, we will utilize our expertise in combined quantum mechanical and molecular mechanical (QM/MM) modelling (which includes the hybrid schemes coupling QM/MM to raw experimental data), quantum chemistry, and theoretical spectroscopy to elucidate the details of its reaction mechanism.