Institute of Science and Engineering, Kanazawa University
抄録
We present a cluster model representing type I copper (T1Cu) center of copper
protein, which corrsponds to Multicopper Oxidases, Azurin, Stelacyanin and so on. The
electronic structure and physical properties such as molecular orbital, atomic partial charge,
partial spin densities, ionization energy (IP) of reduced T1Cu, electron affinity (EA) of oxidized
T1Cu, the bond and the angle constants etc. are calculated by using two typical
Density Functional Theory (DFT) functionals, which are B3LYP and M06, with 6-31G(d)
basis set. We find the dependency of several properties such as atomic partial charge, partial
spin densities, IP, and EA on the DFT functionals. We also find that the DFT functionals give
a better contribution to bond constants, especially in case of the interaction between copper
and the axial ligand. We calculate the maximum absorption wavelength of T1Cu center and
find relatively a good agreement with experimental data.
Theoretical studies on electronic structure and properties of type I copper center in copper proteins
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Sci_Rep63-001.pdf
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