Accounting for Strong Electronic Correlation in Metalloproteins
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Metalloproteins play a crucial role in many key biological processes, from oxygen transport to photosynthesis. In the case of photosynthesis, the oxygen evolving complex (OEC) --- a CaMn\textsubscript{4}O\textsubscript{5} cluster --- catalyses water-to-oxygen-gas conversion.
From a computational standpoint, accurately modelling the electronic structure of the OEC and other metalloproteins \emph{ab initio} is difficult, due to two challenges. Firstly, there is that of the strong electronic correlation present due to the partially-filled
This thesis explores the capacity of density functional theory-plus-
These techniques are then applied to haem, haemocyanin, and the OEC, providing insight into the role of strong correlation in their electronic structure and function. In so doing, this thesis demonstrates how one can perform large-scale simulations of metalloproteins that account for strong electronic correlation. The results of this thesis are of significant interest due to both the importance of metalloproteins in nature, and the wealth of potential applications that would spring from a thorough understanding of their catalytic and binding properties.
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Cole, Daniel