The coordination environment in protein Type II copper centers involves nitrogen and oxygen binding in a distorted square planar or octahedral geometry, often through histidine and glutamate side chains. These sites are found in the EcoRI restriction endonuclease, the prion protein PrPC, and in small Cu(II)�L-histidine clusters used for treating Menkes disease. We present detailed quantum chemical calculations of small model complexes exhibiting copper-nitrogen and copper-oxygen interactions, comparing results with experimental EPR g-tensor, hyperfine, and nuclear quadrupole tensor results. Basis set benchmarking with several DFT functionals and MRCI is performed, with application to the EcoRI�Cu(II) binding site.

Examining copper-histidine interactions in model complexes and <i>Eco</i>RI using <i>ab initio</i> EPR calculations

248th National Meeting (2014)

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Examining copper-histidine interactions in model complexes and EcoRI using ab initio EPR calculations