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 2013/11
形態種別 学術論文
査読 査読あり
標題 Molecular dynamics simulations of the Hras-GTP complex and the Hras-GDP complex
執筆形態 共著
掲載誌名 International Journal of Quantum Chemistry
巻・号・頁 113(21),pp.2333-2337
著者・共著者 Takeshi Miyakawa,Ryota Morikawa,Masako Takasu,Kimikazu Sugimori,Taku Mizukami,Kazutomo Kawaguchi,Hiroaki Saito,Hidemi Nagao
概要 We study the structures of the Hras-GTP complex and the Hras-GDP complex in water to investigate the mechanism of GTP hydrolysis of the Hras-GTP complex. We performed molecular dynamics simulations of these complexes to investigate the structures of these complexes using the potential parameters of AMBER ff03 and our potential parameters around Mg2+. Our simulations show that the averaged structure differences between the Hras-GTP complex and Hras-GDP complex are found in the switch I and II regions. In particular, in the switch II region, the α2-helix of Hras-GDP is shorter than the α2-helix of Hras-GTP. The averaged number of water molecules in the first hydration sphere in Hras-GDP complex is larger than that in Hras-GTP complex.
DOI 10.1002/qua.24457
ISSN 00207608