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 2013
形態種別 学術論文
査読 査読あり
標題 Theoretical model for assessing properties of local structures in metalloprotein
執筆形態 共著
掲載誌名 AIP Conference Proceedings
掲載区分国外
巻・号・頁 1518,pp.626-629
国際共著 国際共著
著者・共著者 M. Koyimatu,H. Shimahara,M. Iwayama,K. Sugimori,K. Kawaguchi,H. Saito,H. Nagao
概要 For model structures containing two aromatic rings such as the indole of Trp5 and the imidazole of His64 in human carbonic anhydrase (hCAII), the location and orientation of the rings with regard to each other contribute to the magnitude of the entire interaction energy. Here the energetic contribution of the indole ring of Trp5 on the imidazole ring of the"out"conformation of His64 were calculated to compare with that of the alternative"in"conformation of His64 by using the MP2/6-311++G(d,p)//B3LYP/6- 31G(d,p) method. We suggest that 1) Trp5 and the"out"conformation of His64 are predicted to form a stack of planar parallel rings via π-stacking interaction and 2) the energy is 1.73-1.83 kcal/mol to stabilize the"out"conformation, compared with the"in"conformation. © 2013 American Institute of Physics.
DOI 10.1063/1.4794647
ISSN 0094243X