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 2019
形態種別 学術論文
標題 Theoretical studies on electronic structure and properties of type I copper center in copper proteins
執筆形態 共著
掲載誌名 The Science Reports of Kanazawa University = The Science Reports of Kanazawa University
掲載区分国内
出版社・発行元 Institute of Science and Engineering, Kanazawa University
巻・号・頁 (63),pp.1-13
国際共著 国際共著
著者・共著者 KURNIAWAN Isman,Kawaguchi Kazutomo,SUGIMORI Kimikazu,SAKURAI Takeshi,Nagao Hidemi
概要 We present a cluster model representing type I copper (T1Cu) center of copperprotein, which corrsponds to Multicopper Oxidases, Azurin, Stelacyanin and so on. Theelectronic structure and physical properties such as molecular orbital, atomic partial charge,partial spin densities, ionization energy (IP) of reduced T1Cu, electron affinity (EA) of oxidizedT1Cu, the bond and the angle constants etc. are calculated by using two typicalDensity Functional Theory (DFT) functionals, which are B3LYP and M06, with 6-31G(d)basis set. We find the dependency of several properties such as atomic partial charge, partialspin densities, IP, and EA on the DFT functionals. We also find that the DFT functionals givea better contribution to bond constants, especially in case of the interaction between copperand the axial ligand. We calculate the maximum absorption wavelength of T1Cu center andfind relatively a good agreement with experimental data.
DOI 10.24517/00055866
ISSN 2433040X
NAID 120006731733
PermalinkURL http://hdl.handle.net/2297/00055866