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Ikeda, Takashi; Terakura, Kiyoyuki*
Journal of Chemical Physics, 119(13), p.6784 - 6788, 2003/10
Times Cited Count：26 Percentile：63.01(Chemistry, Physical)The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the 
constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5GPa. After the breakdown of cage structures water molecules form a channel surrounding a chain of methane molecules prominent in MH-III. In our MH-III there exists a single peak of C-D stretching mode showing blueshift in agreement with experiment. Our study supports the existence of 
[Phys. Rev. Lett. 
, 215501 (2001).]
Pinak, M.
Journal of Computational Chemistry, 24(7), p.898 - 907, 2003/04
Times Cited Count：8 Percentile：35.83(Chemistry, Multidisciplinary)The molecular dynamics (MD) simulation of DNA mutagenic oxidative lesion 8-oxoG, complexed with the repair enzyme - hOGG1 was performed in order to describe the dynamical process of DNA-enzyme complex formation. After 500 picoseconds of MD the lesioned DNA and enzyme formed a complex that lasted stable until the simulation was terminated at 1 ns. The N-terminus of arginine 313 was located close to the phosphodiester bond of nucleotide with 8-oxoG enabling chemical reactions between amino acid and lesion. Phosphodiester bond at C5' of 8-oxoG was displaced to the position close to the N-terminus of arginine 313. The water mediated hydrogen bonds network was formed in each contact area between DNA and enzyme further enhancing the stability of complex.
Onishi, Ryoichi*; Guo, Z.*; Kimura, Toshiya*; Iwamiya, Toshiyuki*
Proceedings of 4th International Conference on Supercomputing in Nuclear Applications (SNA 2000) (CD-ROM), 12 Pages, 2000/09
no abstracts in English
Onishi, Ryoichi*; ; ; Guo, Z.*
Koku Uchu Gjutsu Kenkyujo Tokubetsu Shiryo, p.265 - 269, 1998/02
no abstracts in English
Onishi, Ryoichi*; ; ; Guo, Z.*
Parallel Computational Fluid Dynamics, p.667 - 673, 1998/00
no abstracts in English
; ;
JAERI-Data/Code 96-031, 53 Pages, 1996/11
JAERI-Data-Code-96-031.pdf:1.82MB
no abstracts in English
