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 2008/12
形態種別 学術論文
査読 査読あり
標題 A DFT Study of Infrared Spectrum of Sphingomyelin Lipid Molecule With Calcium Cation
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 108(15),pp.2935-2942
担当区分 筆頭著者,責任著者
著者・共著者 K. Sugimori, H. Kawabe, H. Nagao, K. Nishikawa
概要 One of the phospholipids, sphingomyelin (SM) is the most abundant component of mammalian membranes in brain and nervous tissues. It plays an important role for apoptosis, aging, and signal transduction with cations. Recently, Yappert and co-workers have shown that human lens sphingomyelin and its hydrogenated derivative, dihydrosphingomyelin (DHSM) are interacted with Ca2+ ions to develop human cataracts. In this study, we investigate conformational differences between an isolated SM/DHSM molecule and Ca2+-coordinated form by using density functional theory (DFT) calculations. B3LYP functional and 6-3 G(d, p) double-zeta split-valence basis set is used for geometry optimization and normal mode analysis. One of resultant conformers of SMs has hydrogen bonding between hydroxyl and phosphate group, whereas another conformer has hydrogen bonding between hydroxyl and amide group.
DOI 10.1002/qua.21858
ISSN 00207608