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Journal Articles

Diffusion behavior of methanol molecules confined in cross-linked phenolic resins studied using neutron scattering and molecular dynamics simulations

Shudo, Yasuyuki*; Izumi, Atsushi*; Hagita, Katsumi*; Yamada, Takeshi*; Shibata, Kaoru; Shibayama, Mitsuhiro*

Macromolecules, 51(16), p.6334 - 6343, 2018/08

 Times Cited Count:9 Percentile:49.31(Polymer Science)

Journal Articles

Hydrodynamics driven by ultrashort laser pulse; Simulations and the optical pump - X-ray probe experiment

Inogamov, N. A.*; Zhakhovsky, V. V.*; Hasegawa, Noboru; Nishikino, Masaharu; Yamagiwa, Mitsuru; Ishino, Masahiko; Agranat, M. B.*; Ashitkov, S. I.*; Faenov, A. Y.*; Khokhlov, V. A.*; et al.

Applied Physics B, 119(3), p.413 - 419, 2015/06

 Times Cited Count:6 Percentile:40.44(Optics)

Journal Articles

Computational study of recognition of DNA damages and their repair; 8-oxoguanine oxidative DNA damage with repair enzyme hOGG1

Pinak, M.; Laaksonen, A.

Molecular Mechanisms for Radiation-Induced Cellular Response and Cancer Development, p.266 - 273, 2003/00

The molecular dynamics (MD) simulations of DNA mutagenic oxidative lesion - 7,8-dihydro-8-oxoguanine (8-oxoG), single and complexed with the repair enzyme - human oxoguanine glycosylase 1 (hOGG1), were performed for 1 nanosecond (ns) in order to determine structural changes at the DNA molecule and to describe a dynamical process of DNA-enzyme complex formation. The broken hydrogen bonds resulting in locally collapsed B-DNA structure were observed at the lesion site. In addition the adenine on the complementary strand (separated from 8-oxoG by 1 base pair) was flipped-out of the DNA double helix. In the case of simulation of DNA and repair enzyme hOGG1, the DNA-enzyme complex was formed after 500 picoseconds of MD that lasted stable until the simulation was terminated at 1 ns.

Journal Articles

Large-scale parallel simulation of blood flow coupled with a diseased blood vessel

Guo, Z.; Hirayama, Toshio; Matsuzawa, Teruo*

Application of High-Performance Computing in Engineering VII, p.125 - 134, 2002/00

The objective of the presented study is to develop a LC (Loose Coupling) simulation system implementing two commercial numerical simulation software packages linked by a library called MpCCI (Mesh-based paralle Code Coupling Interface). This library is an essential and a robust tool for carrying out interpolations of the physical variables (values) between different numerical models. We have programmed the MpCCI library into two commercial codes, Mecano and Star-CD, and implemented the developed LC simulation system on a distributed parallel computer by a MPMD (Multi Program Multi Data) parallel programming style. Numerical simulation results of an aneurysm diseased artery acquired by dynamic CSD (Computational Structure Dynamics) coupled transient CFD (Computational Fluid Dynamics) undergoing pulsation blood flow with the LC simulation system is presented which illustrate the mechanical behaviors of the arterial wall.

Journal Articles

Stability of lutetium microclusters; Molecular-dynamics simulations

Bastug, T.*; Erkoc, S.*; Hirata, Masaru; Tachimori, Shoichi

Physical Review A, 95(5), p.3690 - 3694, 1999/05

no abstracts in English

JAEA Reports

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