A simple-to-use quantum chemistry programme for interpreting the spectroscopy of metalloenzymes

Kestrel is a programme written at York which uses semi-empirical methods for the interpretation of UV/vis, magnetic spectroscopic and magnetic susceptibility measurements for transition metal complexes.

The programme currently takes as its input the d-electron count of the metal ion, the arrangement of ligands around the metal (from X-ray structure) and so-called 'e-values' which reflect directly the bonding of individual ligands to the metal. Kestrel's current output gives EPR g values, d-d transition energies and magnetic susceptibilities.

The proposed studentship will now extend this output to include X-ray absorption transition energies, MCD energies and band intensities and, finally, UV/vis transition intensities of metalloenzymes (LPMOs) and small molecule Cu complexes which can potentially act as catalysts for the same reaction that LPMOs carry out.

The project will also seek to integrate a new artificial intelligence input for Kestrel.