Saito Toru

サイトウトオル | Saito Toru

Affiliation and department：
Job title： Associate Professor

Research field (3)： Biophysics , Inorganic and coordination chemistry , Basic physical chemistry

Research keywords (5)： QM/MM MD simulation , Semiempirical molecular orbital theory , Strongly correlated electron system , Oxidation reactions , Metalloproteins

Research theme for competitive and other funds (9)：

2024 - 2027 酸化還元酵素の阻害活性予測モデルの開発
2021 - 2024 Quantitative prediction of reaction mechanisms catalyzed by metalloproteins and of protein-ligand interactions
2022 - 2023 生体分子シミュレーションを用いたウレアーゼ阻害剤の設計
2019 - 2022 生体分子中の窒素の特性を,中性子回折と計算化学により解明する
2018 - 2019 新規医薬品設計に向けた薬物代謝反応の計算化学的研究

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Papers (101)：

Jonathan Benny, Toru Saito, Jianbo Liu. Nitrosation mechanisms, kinetics, and dynamics of the guanine and 9-methylguanine radical cations by nitric oxide-Radical-radical combination at different electron configurations. The Journal of Chemical Physics. 2024. 161. 12
Miki Kaneko, Yu Takano, Toru Saito. C-H Bond Dissociation Enthalpy Prediction with Machine Learning Reinforced Semi-empirical Quantum Mechanical Calculations. Chemistry Letters. 2024. 53. upae016
Yuto Shiotake, Yu Takano, Toru Saito. Semi-empirical and machine learning-based prediction of site of metabolisms mediated by aldehyde oxidase. Chemical Physics Letters. 2023. 833. 140942-140942
Shunya Suenaga, Yu Takano, Toru Saito. Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study. Molecules. 2023. 28. 6. 2697-2697
齋藤徹. 開殻電子状態を有する生体高分子の分子シミュレーション. アンサンブル. 2023. 25. 13-18

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MISC (2)：

K. Yamaguchi, S. Yamanaka, H. Isobe, K. Kawakami, Y. Kitagawa, R. Takeda, T. Saito, M. Nishihara, M. Okumura. Instability in chemical bonds from broken-symmetry single-reference to symmetry-adapted multireference approaches to strongly correlated electron systems. AIP Conference Proceedings. 2009. 1108. 20-29
庄司光男, 齋藤徹, 伊藤正秀, 小泉健一, 北河康隆, 山中秀介, 奥村光隆, 山口兆, 藤岡準治, 井頭麻子, et al. 七核銅錯体における電子状態と磁性についての理論的解明. 日本化学会講演予稿集. 2007. 87th. 1

Books (6)：

Approximate spin projection for broken-symmetry method and its application" in Symmetry (Group Theory) and Mathematical Treatment in Chemistry
IntechOpen 2018
“Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems” In Progess in Theoretical Chemistry and Physics
Springer Verlag 2012
Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory” In Progess in Theoretical Chemistry and Physics
Springer Verlag 2012
Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism” In Progess in Theoretical Chemistry and Physics
Springer Verlag 2012
Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 Å X-ray Resolution" Advances in Quantum Chemistry
Elsevier 2012

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Lectures and oral presentations (141)：

QM計算とQM/MM-MD計算によるDNA塩基対の二重プロトン移動の機構解析
(日本化学会第104春季年会 2024)
SQM-MLによる芳香族化合物のNMR化学シフトの自動予測
(日本化学会第104春季年会 2024)
ケモインフォマティクスによるIDO1阻害剤の結合自由エネルギーの評価
(日本化学会第104春季年会 2024)
SQM-MLモデルによる結合解離自由エネルギーの予測
(日本化学会第104春季年会 2024)
半経験的手法と機械学習を併用した薬物代謝部位予測
(第51回構造活性相関シンポジウム 2023)

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Education (3)：

2009 - 2012 Osaka University Graduate School of Science Department of Chemistry
2007 - 2009 Osaka University Graduate School of Science Department of Chemistry
2003 - 2007 Osaka University School of Science Department of Chemistry

Professional career (1)：

博士(理学) (大阪大学)

Work history (7)：

2023/04 - 現在 Hiroshima City University Graduate School of Information Sciences Biomedical Information Sciences Associate Professor
2019/04 - 2023/03 Hiroshima City University Department of Biomedical Information Sciences, Graduate School of Information Sciences Senior Lecturer
2016/04 - 2019/03 Hiroshima City University Graduate School of Information Sciences, Department of Biomedical Information Sciences Assistant professor
2014/05 - 2016/03 Osaka University Graduate School of Science, Department of Chemistry Visiting researcher
2014/02 - 2016/03 Osaka University 3rd Division Institute for Academic Initiatives Specially appointed assistant professor

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Awards (7)：

2024/03 - 指導学生の受賞:最優秀修士学位論文賞「量子化学計算と機械学習を併用した薬物代謝部位予測法の開発」
2024/03 - 指導学生の受賞:最優秀卒業論文賞「量子化学計算と機械学習を併用した反応速度定数の予測」
2023/03 - 指導学生の受賞:最優秀卒業論文賞「自由エネルギー解析に基づくウレアーゼ阻害能の定量的評価」
2022/06 - 日本蛋白質科学会日本蛋白質科学会若手奨励賞
2022/03 - 広島市立大学教員表彰(研究および社会貢献)

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Association Membership(s) (4)：

日本蛋白質科学会 , 日本化学会 , 分子科学会 , 理論化学会

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