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 2018/01
形態種別 学術論文
査読 査読あり
標題 Quantum chemical study of axial ligand effect on the electronic properties of type i copper protein
執筆形態 共著
掲載誌名 Chemistry Letters
掲載区分国外
巻・号・頁 47,pp.1172-1175
国際共著 国際共著
著者・共著者 Isman Kurniawan,Isman Kurniawan,Kazutomo Kawaguchi,Kimikazu Sugimori,Takeshi Sakurai,Hidemi Nagao
概要 We investigated the effect of an axial ligand on the electronic properties of type I copper (T1Cu) protein. Several density functional theory (DFT) functionals were utilized, including pure generalized gradient approximation, hybrid DFT, and long-range corrected (LC) DFT. The results confirm that the bond distance of axial ligand contributes to redox potential and maximum absorption wavelength of T1Cu protein. We also found that the inclusion of LC scheme and hybrid scheme in DFT calculation can improve the accuracy of redox potential.
DOI 10.1246/cl.180521
ISSN 03667022
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