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 2014/02
形態種別 学術論文
査読 査読あり
招待論文 招待あり
標題 Analysis of water molecules around GTP in Hras-GTP complex and GDP in Hras-GDP complex by molecular dynamics simulations
執筆形態 共著
掲載誌名 MOLECULAR PHYSICS
掲載区分国外
出版社・発行元 TAYLOR&FRANCIS LTD
巻・号・頁 112(3-4),pp.526-532
著者・共著者 Takeshi Miyakawa,Ryota Morikawa,Masako Takasu,Kimikazu Sugimori,Kazutomo Kawaguchi,Hiroaki Saito,Hidemi Nagao
概要 We investigate the structures of the Hras-GTP and the Hras-GDP complexes in water solvents in order to understand the mechanism of GTP hydrolysis in the Hras-GTP complex. We performed MDsimulations of these complexes in order to study the positions and the orientations of water molecules around the guanosine nucleotides. Using trajectories we calculated the angular distribution of water molecules around the most distant phosphorus from guanosine in our previous work. It was shown that water molecules are distributed evenly in GTP, although unevenly in GDP. This suggests that the trigger of GTP hydrolysis is possibly the attack of water molecule to -phosphate from the appropriate direction. In this paper, in order to investigate the role of water molecules in GTP hydrolysis in detail, we calculate the orientation of water molecules. The distribution of the orientation is different between GTP and GDP.
DOI 10.1080/00268976.2013.852697
ISSN 00268976