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 2005/12
形態種別 学術論文
査読 査読あり
標題 Electronic structure of the active site with two configurations of azurin
執筆形態 共著
掲載誌名 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
掲載区分国外
出版社・発行元 JOHN WILEY&SONS INC
巻・号・頁 105(6),pp.588-595
著者・共著者 A Sugiyama, K Sugimori, T Shuku, T Nakamura, H Saito, H Nagao, H Kawabe, K Nishikawa
概要 We present two cluster models of the active site of azurin. These models are determined by two stable configurations during our molecular dynamics (MD) simulation. In MD simulation, we find two stable configurations connected by the"jump motion"of Met121. One configuration is similar to the crystal structure by X-ray analysis, and the other is not the same. We perform density functional calculations for these two models and investigate physical properties such as total energy, singly occupied molecular orbital (SOMO), and spin density for each model. We find the difference in the shape of SOMO each other. We also estimate the reduction potential for each model and discuss the reduction potential and solvent effect of each model in relation to the electron transfer, which is one of the functionality of azurin.
DOI 10.1002/qua.20783
ISSN 00207608