スギモリ キミカズ
  杉森 公一
   所属   高等教育推進センター
   職種   教授
言語種別 英語
発行・発表の年月 2005/11
形態種別 学術論文
査読 査読あり
標題 Solvent effects on electronic structure of active site of azurin by polarizable continuum model
執筆形態 共著
掲載誌名 POLYHEDRON
掲載区分国外
出版社・発行元 PERGAMON-ELSEVIER SCIENCE LTD
巻・号・頁 24(16-17),pp.2671-2675
担当区分 筆頭著者,責任著者
著者・共著者 K Sugimori,T Shuku,A Sugiyama,H Nagao,T Sakurai,K Nishikawa
概要 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 3d(x2-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. (c) 2005 Elsevier Ltd. All rights reserved.
DOI 10.1016/j.poly.2005.03.140
ISSN 02775387