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 Analysis of Water Molecules in the Hras-GTP and GDP Complexes with Molecular Dynamics Simulations
執筆形態 共著
掲載誌名 ADVANCES IN QUANTUM METHODS AND APPLICATIONS IN CHEMISTRY, PHYSICS, AND BIOLOGY
掲載区分国外
出版社・発行元 SPRINGER-VERLAG BERLIN
巻・号・頁 27,pp.351-360
著者・共著者 Takeshi Miyakawa,Ryota Morikawa,Masako Takasu,Akira Dobashi,Kimikazu Sugimori,Kazutomo Kawaguchi,Hiroaki Saito,Hidemi Nagao
概要 In the Hras-GTP and GDP complexes, the coordination bonds between Mg2+ and oxygen atoms are very important. In this study, we use AMBER03 and our calculated force field parameters, and perform MD simulations of Hras-GTP and GDP complexes with water solvents. It is shown that the number of water molecules in the first hydration sphere is larger in GDP than in GTP. The duration time and the direction of water molecules in the first hydration sphere in GTP is not so different from those in GDP. It is shown that water molecules are distributed evenly around PG, although they are not distributed evenly around PB. This difference can be the reason why the hydrolysis of GTP in Hras-GTP is easier than the hydrolysis of GDP in Hras-GDP.
DOI 10.1007/978-3-319-01529-3_19
ISSN 15677354