Scientific results using RCCS

Divergent applications of ab initio reaction dynamics and automated reaction path search

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).

Simulations of Catalytic Reactions on Surface

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).

Asymmetry of amyloid fibrils: Molecular Dynamics Simulations

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).

Show list

Update Information

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」

分子研では北海道地震被災研究者を対象に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」を公募しています。
これを受けて自然科学研究機構岡崎共通研究施設計算科学研究センターでは、下記の申請を随時受け付けています。
・「施設利用(B)」への申請
・「施設利用(A)」から「施設利用(B)」への申請
・(特例として)学部生のメンバー追加
・CPU点数の追加申請（審査時に地震の影響を考慮します）
Subscribe to Front page feed