Takeshi Miyakawa, Ryota Morikawa, Masako Takasu, Kimikazu Sugimori, Taku Mizukami, Kazutomo Kawaguchi, Hiroaki Saito and Hidemi Nagao Molecular dynamics simulations of the Hras-GTP complex and the Hras-GDP complex International Journal of Quantum Chemistry 113
Guanine nucleotide-binding proteins, like Hras, play an important role in many cell processes such as signal transduction, transportation, and secretion of proteins. The structures of Hras complexes with GTP and GDP complexes in aqueous solution are investigated in solution by molecular dynamics simulations. For the Hras-GDP complex, the number of water molecules in the first hydration sphere is larger than in the case of Hras-GTP, suggesting a special direction for the hydrolysis.
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