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Yu Takano, Kizashi Yamaguchi and Haruki Nakamura Theoretical studies of electrostatic effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin International Journal of Quantum Chemistry 113

Version of Record online: 7 APR 2012 | DOI: 10.1002/qua.24107

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This is a report on the electrostatic effect of the protein environment on the electronic structures of the active site of hemerythrin (Hr) using hybrid density functional calculations. The electrostatic effects hardly affect the shape and symmetry of the singly occupied molecular orbitals but enhance the orbital interaction between the active core of Hr and oxygen molecule, suggesting that the protein environment intensifies the intrinsic ability of the active site and to express biological functions.

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