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 Molecular orbital analysis of active site of oxidized azurin: Dependency of electronic properties on molecular structure
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.2665-2670
著者・共著者 T Shuku,K Sugimori,A Sugiyama,H Nagao,T Sakurai,K Nishikawa
概要 We present a cluster model for the active site of oxidized azurin and investigate electronic structure of the cluster model by density functional calculations. We calculate the potential energy surfaces for distances between the copper and coordinate-bonded atoms, angles, and dihedral angles related the copper ion. Partial charge density and spin density on each atom are also calculated. The dependency of the partial charge and spin on the change of the distance is discussed in relation to the strong electron correlation on d-orbital of the copper ion. The partial charge density and spin density on the copper and sulfur ions in Cys112 depend upon only the distance between them. Partial charge and spin on other atoms are almost constant, We estimate parameters of some effective energy potentials for distance, angle, and dihedral angle. (c) 2005 Elsevier Ltd. All rights reserved.
DOI 10.1016/j.poly.2005.03.141
ISSN 02775387