A Density Functional Study of Oxomaganese Enzymes

  • Stranger, Robert (PI)
  • McGrady, John Ewart (CoI)

    Project: Research

    Project Details

    Description

    This project will employ state-of-the-art computational methods to predict the structures, magnetic properties and reactivity of oxo-bridged manganese clusters which serve as model complexes for the active sites in the structurally uncharacterised redox enzymes manganese catalase and the oxygen-evolving-complex of photosystem II. On the basis of these calculations it should be possible to discriminate between the various model complexes and thus determine those which best reproduce the biophysical properties of the native enzymes. In addition, the proposed mechanistic studies should provide valuable insight into the catalytic function of these systems.
    StatusFinished
    Effective start/end date1/01/0031/12/02

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