Zobrazeno 1 - 10
of 343
pro vyhledávání: '"Fumio Hirata"'
Autor:
Fumio Hirata
Publikováno v:
Molecules, Vol 28, Iss 21, p 7351 (2023)
In 2012, Kim and Hirata derived two generalized Langevin equations (GLEs) for a biomolecule in water, one for the structural fluctuation of the biomolecule and the other for the density fluctuation of water, by projecting all the mechanical variables
Externí odkaz:
https://doaj.org/article/98bd30460dd040999dbb5561dc73ec21
Publikováno v:
J, Vol 4, Iss 4, Pp 698-726 (2021)
Water in the supercritical region of the phase diagram exhibits a markedly different structure and properties from that at ambient conditions, which is useful in controlling chemical reactions. Nonetheless, the experimental, as well as theoretical, c
Externí odkaz:
https://doaj.org/article/2a97eaa4408642178c97f5e4a9570414
Autor:
Fumio Hirata
Publikováno v:
J, Vol 4, Iss 2, Pp 84-85 (2021)
“Thermodynamics” is one of the oldest but the most fundamental concepts of modern science and technology [...]
Externí odkaz:
https://doaj.org/article/df6c27b4da3644ff8bbef51b8cb30e5e
Publikováno v:
Molecules, Vol 26, Iss 2, p 271 (2021)
There are two molecular processes that are essential for living bodies to maintain their life: the molecular recognition, and the self-organization or self-assembly. Binding of a substrate by an enzyme is an example of the molecular recognition, whil
Externí odkaz:
https://doaj.org/article/d71ffaae38ad4c7cae802bf898c030ce
Autor:
Fumio Hirata
Publikováno v:
Condensed Matter Physics, Vol 10, Iss 3, p 299 (2007)
Born in Nagasaki prefecture in Japan, right after the world war two, I grew up in a country side of Fukuoka prefecture, where I had my education until high school. After graduating from the high school, I entered Hokkaido University to study the natu
Externí odkaz:
https://doaj.org/article/7d521f088ef84d8f90d46e293f60fd21
Autor:
Masatake Sugita, Fumio Hirata
Publikováno v:
Journal of Computational Chemistry. 44:1031-1039
A new theoretical method, referred to as Generalized Langevin Mode Analysis (GLMA), is proposed to analyze the mode of structural fluctuations of a biomolecule in solution. The method combines the two theories in the statistical mechanics, or the Gen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60cc094213ddf4ce72599e8ca0515679
https://doi.org/10.1002/jcc.27062
https://doi.org/10.1002/jcc.27062
Publikováno v:
J, Vol 4, Iss 49, Pp 698-726 (2021)
Water in the supercritical region of the phase diagram exhibits a markedly different structure and properties from that at ambient conditions, which is useful in controlling chemical reactions. Nonetheless, the experimental, as well as theoretical, c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b3b2f1cf8c13e340468062c8935838b
https://www.mdpi.com/2571-8800/4/4/49
https://www.mdpi.com/2571-8800/4/4/49
Autor:
Fumio Hirata, Taishi Higashi, Masatake Sugita, Hidetoshi Arima, Izumi Kuwano, Keiichi Motoyama
Publikováno v:
The Journal of Physical Chemistry B. 125:2308-2316
The binding affinity of the beta-cyclodextrin (β-CyD) derivatives with Doxorubicin (Dox) is evaluated by means of the 3D-RISM/KH theory combined with the molecular dynamics simulation in order to screen the compounds for suppressing a side-effect of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed6a90a564bba3dc03562b83b6932428
https://doi.org/10.1021/acs.jpcb.1c00373
https://doi.org/10.1021/acs.jpcb.1c00373
Autor:
Fumio Hirata
Publikováno v:
The Journal of Chemical Physics. 158:144108
The generalized Langevin mode analysis (GLMA) is applied to chemical reactions in biomolecules in solution. The theory sees a chemical reaction in solution as a barrier crossing process, similar to the Marcus theory. The barrier is defined as the cro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7877972f05b3d7509e8e9fbccbd657c2
https://doi.org/10.1063/5.0143849
https://doi.org/10.1063/5.0143849
Publikováno v:
Journal of Chemical Theory and Computation. 16:2864-2876
An efficient algorithm to find the binding position and mode of small ligands bound at an active site of protein is proposed based on the spatial distribution function (SDF) obtained from the three-dimensional reference interaction site model (3D-RIS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afd33d43d799401a19035c05f6211ccc
https://doi.org/10.1021/acs.jctc.9b01069
https://doi.org/10.1021/acs.jctc.9b01069