Our group member gave 1 oral and 4 poster presentations at the 24th annual meeting of theoretical chemistry

Our group member gave 1 oral and 4 poster presentations at the 24th annual meeting of theoretical chemistry.

Date: May 17-20, 2022
Place: The Kanazawa Chamber of Commerce and Industry (Poster presentation of 20th will be Online)

発表内容

  • ○浦谷 浩輝, 中井 浩巳, ”非局在化した励起状態を扱えるスケーラブルなEhrenfest動力学手法の開発”(口頭発表)
  • ○髙島千波,中井浩巳, ”無限次2成分法におけるLU分解を用いた2電子積分の実装”(ポスター)
  • ○藤澤遼, 藤波美起登, 清野淳司, 中井浩巳, ”機械学習型電子相関モデルの開殻系への拡張”(ポスター)
  • ○大島 玲生,高島 千波,中井 浩巳, ”高効率電子相関計算のための2電子相互作用に対するHess法の拡張”(ポスター)
  • ○小清水 初花,小野 純一,福西 快文,中井 浩巳, ”SARS-CoV-2メインプロテアーゼの共有結合阻害剤開発に向けたハイブリッド型in-silico創薬研究”(ポスター)

Prof. Nakai will give a lecture at Computational Materials Science Seminar

The Computational Materials Science Seminar (Chemical Materials 1st Series) will be held online from May 11th to June 23rd, 2022, sponsored by Kagami Memorial Research Institute for Materials Science and Technology of Waseda University.

Four lecturers including Prof. Nakai, Dr. Tateyama, Prof. Okazaki, and Associate Prof. Seino will share lectures on quantum chemistry calculation, first-principles calculation, molecular dynamics calculation, and materials informatics, respectively.

Co-authored paper on “SARS-CoV-2 Main Protease” with Dr. Yoshifumi Fukunishi (AIST) was published in Chem. Phys. Lett.

Co-authored paper on “SARS-CoV-2 Main Protease” with Dr. Yoshifumi Fukunishi (AIST) was published in Chem. Phys. Lett.

“Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations”
J. Ono, U. Koshimizu, Y. Fukunishi, H. Nakai, Chem. Phys. Lett., 794, 139489 (2022).