Abstract

Recent computational work on the metal centres of the respiratory haem-copper oxidases is reviewed, with a focus on the eukaryotic cytochrome c oxidase. First, state-of-the-art quantum chemical methodologies are discussed, followed by an overview of studies of the ground state electronic structure, the foundation for more elaborate and complex mechanistic and spectroscopic studies on the systems. Special emphasis is placed on spin and charge distributions.

Keywords: Haem-copper oxidases, quantum chemistry, electronic structure, spin density, charge density, iron, copper