Journal Article Solvent effects on electronic structure of active site of azurin by polarizable continuum model

Sugimori, Kimikazu  ,  Shuku, Tomofumi  ,  Sugiyama, Ayumu  ,  Nagao, Hidemi  ,  Sakurai, Takeshi  ,  Nishikawa, Kiyoshi

24 ( 16-17 )  , pp.2671 - 2675 , 2015-11-17 , Elsevier Ltd
We present a cluster model for the active site of oxidized azurin, and investigate the electronic structure of the active site of oxidized azurin by using density functional calculations with polarizable continuum model. The singly occupied molecular orbital and spin density in the model widely distribute around the Cu 3dx2-y2 and S(Cys112) 3p orbitals. The dependency of electronic properties such as partial charge density and spin density on the dielectric constant is discussed. We find that partial spin density and charge density on the copper ion become larger, when the dielectric constant increases. © 2005 Elsevier Ltd. All rights reserved.

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