Scientific results using RCCS

Analyses of ab initio MD trajectories for gold cluster structural transformation based on the global reaction route map clarify the dynamic reaction route going beyond the IRC pathways, leading to a new concept of "reaction path-jumping."

T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu, Phys. Chem. Chem. Phys., 20, 1364 (2018).

Amide compounds are widely used for fine chemicals, medical drugs, and agricultural chemicals. By using quantum chemical calculations on supercomputer, we clarified the origin of the catalytic activity of Nb2O5 surface which performs highly efficient amidation reactions.
P. Hirunsit, T. Toyao, S. M. A. H. Siddiki, K. Shimizu, M. Ehara, ChemPhysChem (2018).

Alzheimer’s disease, one of dementia, is caused by amyloid fibrils of amyloid-β (Aβ) peptides. It has been known that the Aβ amyloid fibrils extend only in one direction, but the reason has not been clarified. We found that the structure and fluctuation of the Aβ amyloid fibrils differ between the right and left ends by molecular dynamics simulations and clarified that this is the reason for the unidirectionality of the amyloid-fibril elongation. This result will be applied to develop inhibitors for the causative substance of the Alzheimer's disease.

H. Okumura and S. G. Itoh, Sci. Rep. 6 (2016) 38422 (9 pages).

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Update Information

2018-11-29 Scheduled maintenance of network

Due to scheduled maintenance of SINET5, network will not be available for the following date time.
* Dec. 17, 2018  00:00 - 01:00

2018-09-28 第8回 量子化学スクール

第8回 量子化学スクール 開催のお知らせです。

2018-09-19 北海道地震被災研究者支援「共同利用研究特別プロジェクト」


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