| Ph. D. (Info. Sci.) Graduate School of Information Science, Nagoya University 2015/3 |
Nanotechnology/Materials - Fundamental physical chemistry
Informatics - Computational science |
Computational Chemistry
Theoretical Chemistry
Solution Chemistry |
Development of a new method that integrates computational chemistry and information science
Elucidation of chemical phenomena in condensed phase systems using theoretical chemical methods |
| Condensed phase system, molecular simulation, Quantum chemical method |
・The Chemical Society of Japan
・Japan Society for Molecular Science
・Japan Society of Theoretical Chemistry
・Society of Computer Chemistry, Japan
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[1]. Histidine Protonation States Regulate the State Transition from R State Hemoglobin
The Journal of Physical Chemistry B 128/12 2853-2863 (2024) [Refereed] refereed [Internationally co-authored papers] non-internationally co-authored paper
[Lead author or co-author] author
[Author] Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, and Masataka Nagaoka [Notes] 研究計画、プログラム作成、議論
[DOI]
[2]. Theoretical analysis toward better description of the wavenumber shifts of the OH stretch of hydrogen-bonded water
Journal of Raman Spectroscopy / - (2022) [Refereed] refereed [Internationally co-authored papers] non-internationally co-authored paper
[Lead author or co-author] author
[Author] Yukichi Kitamura, Hajime Torii [Notes] 計算の実行、解析、考察
[DOI]
[3]. Theoretical Prediction of pH-dependent Electronic Spectra in Aqueous Solution: A Combinational Application of QM/MM Calculations and Constant-pH Simulations with Configuration-Selection Scheme
Chemical Physics Letters 798/ 139624- (2022) [Refereed] refereed [Internationally co-authored papers] non-internationally co-authored paper
[Lead author or co-author] co-author
[Author] Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka [Notes] プログラム作成、考察
[DOI]
[4]. Data Scientific Study on Allosteric Regulation of Hemoglobin -The Role of Chloride Ion in Quaternary Structual Change-
Journal of Computer Chemistry, Japan 20/3 97-99 (2021) [Refereed] refereed [Internationally co-authored papers] non-internationally co-authored paper
[Lead author or co-author] co-author
[Author] M. Tanaka, Y. Takahashi, K. Takami, Y. Kitamura, M. Nagaoka [Notes] 研究計画、プログラム作成、議論
[DOI]
[5]. Chloride Ions Stabilize Human Adult Hemoglobin in T-State, Competing with Allosteric Interaction of Oxygen Molecules
The Journal of Physical Chemistry B 125/46 12670-12677 (2021) [Refereed] refereed [Internationally co-authored papers] non-internationally co-authored paper
[Lead author or co-author] co-author
[Author] Ikuo Kurisaki, Yume Takahashi, Yukichi Kitamura, and Masataka Nagaoka [Notes] プログラム作成、議論
[DOI]
|
[1]. Molecular Technology, Volume 3: Materials Innovation, Eds. H. Yamamoto and T. Kato
Wiley-VCH （2019）
[Book type]book(research)
[Sole author, co-author, or author and editor] contributor
[Author]M. Nagaoka, M. Takayanagi, N. Takenaka, Y. Suzuki, K. Matsumoto, N. Koga, K. S. Sandhya, U. Purushotham, Y. Kitamura [Range] Computational Molecular Technology Toward Macroscopic Chemical Phenomena: Red Moon Methodology and Its Related Applications [Total page number] 351 [REP page number] pp. 201–234
[2]. Quantum Modeling of Complex Molecular Systems (Challenges and Advances in Computational Chemistry and Physics), Eds. J.-L. Rivail. Manuel F. Ruiz-López and X. Assfeld
Springer （2015）
[Book type]book(research)
[Sole author, co-author, or author and editor] contributor
[Author]Yukichi Kitamura, Norio Takenaka, Yoshiyuki Koyano, Masataka Nagaoka [Range] Free Energy Gradient Method and its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution [Total page number] 523 [REP page number] pp. 219–252
[3]. Practical Aspects of Computational Chemistry III, Eds. M. Shukla and J. Leszczynski
Springer （2014）
[Book type]book(research)
[Sole author, co-author, or author and editor] contributor
[Author]Herbert C. Georg, Tamires S. Fernandes, Sylvio Canuto, Norio Takenaka, Yukichi Kitamura, Masataka Nagaoka [Range] A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications [Total page number] 436 [REP page number] pp. 231–247 |
[1]. 伸縮振動モードの振動数予測モデルにおける記述子の解析
凝集系の理論化学研究会 （2023/3/10） invited
[Presenter]北村 勇吉
[Notes] 開催場所：沖縄県市町村自治会館
主催団体：研究会「凝集系の理論化学」
[2]. Theoretical analysis toward better description of the frequency shifts of the OH stretch of hydrogen-bonded water
Asia-Pacific Association of Theoretical and Computational Chemists (APCTCC-10) （2023/2/20） other
[Presenter]Yukichi KITAMURA, Hajime TORII
[Notes] 開催場所：ベトナム（クイニョン）
主催団体：Asia-Pacific Association of Theoretical and Computational Chemists
[3]. Histidine Protonation State Regulates the Structural Stability of R state Hemoglobin
Asia-Pacific Association of Theoretical and Computational Chemists (APCTCC-10) （2023/2/19） other
[Presenter]Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka
[Notes] 開催場所：ベトナム（クイニョン） 主催団体：Asia-Pacific Association of Theoretical and Computational Chemists
[4]. GPU版配置選択pH(CS-CpH)法の開発とその応用
第36回分子シミュレーション討論会 （2022/12/5） other
[Presenter]稲垣風花、北村勇吉、四谷悠、長岡正隆
[Notes] 開催場所：東京工業大学、主催団体：分子シミュレーション学会
[5]. Theoretical analysis toward better description of the frequency shifts of the OH stretch of hydrogen-bonded water
第45回ケモインフォマティクス討論会 （2022/11/18） other
[Presenter]北村勇吉，鳥居肇
[Notes] 開催場所：九州大学 筑紫キャンパス 筑紫ホール
主催：日本化学会 ケモインフォマティクス部会
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[1]. other 【学術・技術指導】計算化学基盤技術（量子化学計算・分子動力学シミュレーション）の指導
leader （ 2022/11 ～ 2023/4 )
[Partners] 株式会社アイセロ |
[1]. 量子化学的記述子を用いたアンサンブル機械学習モデルの開発と分光スペクトル解析 （ 2023/4 ～ 2026/3 ） Grant-in-Aid for Scientific Research (C) leader
[2]. pHや共溶質濃度の変化による蛋白質機能調節の機構解明:計算化学とデータ科学の融合 （ 2022/4 ～ 2025/3 ） Grant-in-Aid for Scientific Research (B) member
[3]. pH依存環境の計算化学とデータ科学の融合－分子凝集から生体分子機能まで－ （ 2021/10 ～ 2022/3 ） Grant-in-Aid for Scientific Research (B) member
[4]. pH依存活性錯合体の計算化学-ミクロ定pH法の開発から遷移状態制御へ- （ 2016/7 ～ 2019/3 ） Grant-in-Aid for Scientific Research (B) member
[5]. 溶液反応におけるｐＨ依存特性の計算化学的解明－溶媒和構造と吸収スペクトル変化－ （ 2013/4 ～ 2015/3 ） Grant-in-Aid for JSPS Fellows leader
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[1]. （2021/6)
[2]. （2020/11)
[3]. （2015/3)
[4]. （2013/4)
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[1]. 「富岳」試行課題（一般／産業）採択（2022年4月～2023年7月） （2022/4 - 2023/7 )
[Notes] 課題名「ヒト成人ヘモグロビン分子動力学シミュレーションにおける並列計算効率の検討」
副代表として参画
[2]. 次世代二次電池・燃料電池開発によるET革命に向けた計算・データ材料科学研究 （2020/4 - 2023/3 )
[Notes] サブ課題A-1：電解液系次世代二次電池（革新型液系二次電池）に協力者（計算・データ科学研究）として参加している。 |