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 A molecular dynamics study of Hras-GTP and GDP complexes: The properties of water molecules around guanine nucleotide
執筆形態 共著
掲載誌名 AIP Conference Proceedings
掲載区分国外
巻・号・頁 1518,pp.594-597
著者・共著者 T. Miyakawa,R. Morikawa,M. Takasu,K. Sugimori,K. Kawaguchi,H. Saito,H. Nagao
概要 We study the structures of Hras-GTP and Hras-GDP complexes in water in order to investigate the mechanism of hydrolysis of GTP in the Hras-GTP complex. Understanding of the mechanism of hydrolysis of GTP in the Hras-GTP complex plays a key role in overcoming the human cancer. We performed molecular dynamics (MD) simulations of Hras-GTP complex and Hras-GDP complex in water using AMBER03 parameters and our calculated parameters around Mg2+. Using the trajectories of the MD simulations, we calculated the radial distribution functions of water molecules around the phosphorus atoms in guanine nucleotide in each complex. We also calculated the radius of the first hydration sphere, the averaged number of water molecules in the first hydration sphere, and the distribution of duration time of water molecules in the first hydration sphere.
DOI 10.1063/1.4794639
ISSN 0094243X