Yuhkichi Kitamura

キタムラユウキチ | Yuhkichi Kitamura

Affiliation and department：
Job title： Assistant Professor

Research field (2)： Computational science , Basic physical chemistry

Research keywords (9)： Quantum chemical method , molecular simulation , Condensed phase system , 量子化学法 , 分子シミュレーション , 凝集相系 , Solution Chemistry , Computational Chemistry , Theoretical Chemistry

Research theme for competitive and other funds (6)：

2023 - 2026 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
2022 - 2025 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 - 2023 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)の学術・技術指導
2019 - 2022 Integration of Data Science and Computational Chemistry in pH-Dependent Environments
2016 - 2019 Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-

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Papers (18)：

Haruka Yotsuya, Miho Tanaka, Yukichi Kitamura, Masataka Nagaoka. Histidine Protonation States Regulate the State Transition from R State Hemoglobin. The Journal of Physical Chemistry B. 2024. 12. 2853-2863
Yukichi Kitamura, Hajime Torii. Theoretical analysis toward better description of the wavenumber shifts of the OH stretch of hydrogen-bonded water. Journal of Raman Spectroscopy. 2022
Carlos Bistafa, Yukichi Kitamura, Masataka Nagaoka. 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. 2022. 798. 139624-139624
Kei TAKAMI, Yukichi KITAMURA, Masataka NAGAOKA. Performance Research of Clustering Methods for Detecting State Transition Trajectories in Hemoglobin. Journal of Computer Chemistry, Japan. 2021. 19. 4. 154-157
Yukichi Kitamura, Masataka Nagaoka. A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell. Journal of Chemical Theory and Computation. 2021. 17. 2. 1030-1044

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MISC (1)：

Yukichi Kitamura. Theoretical Study on Microscopic Solvent Effects in Aqueous Glycine Solutions: A New Development in Free Energy Gradient Methodology: Dual Vibrational Analysis. 2016. 18. 2. 115-122

Books (4)：

Molecular Technology, Volume 3: Materials Innovation, Eds. H. Yamamoto and T. Kato
Wiley-VCH 2019 ISBN:9783527341610
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
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 ISBN:9783319216256
Practical Aspects of Computational Chemistry III, Eds. M. Shukla and J. Leszczynski
Springer 2012 ISBN:9789400709188

Lectures and oral presentations (37)：

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)
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)
Histidine Protonation State Regulates the Structural Stability of R state Hemoglobin
(Asia-Pacific Association of Theoretical and Computational Chemists (APCTCC-10) 2023)
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)
Theoretical analysis toward better description of the frequency shifts of the OH stretch of hydrogen-bonded water
(2022)

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Education (1)：

2013 - 2015 Nagoya University Graduate School of Information Science

Professional career (1)：

Ph. D. (Info. Sci.) (Graduate School of Information Science, Nagoya University)

Work history (2)：

2020/10 - 現在 Shizuoka University Faculty of Engineering Assistant Professor
2015/04 - 2020/09 Nagoya University Graduate School of Informatics Department of Complex Systems Science Postdoctoral Researcher

Awards (6)：

2021/06 - 日本コンピュータ化学会 2021年奨学賞ヘモグロビンのアロステリック制御に関する統計解析: T状態安定化に対する塩素イオンの役割
2021/06 - 日本コンピュータ化学会 2021年奨学賞ヘモグロビンのアロステリック制御に関する統計解析: T状態安定化に対する塩素イオンの役割
2020/11 - 日本コンピュータ化学会 2020年奨学賞ヒト成人ヘモグロビンのT-R状態間立体構造変化に対する進入酸素分子群の役割
2020/11 - 日本コンピュータ化学会 2020年度奨学賞ヒト成人ヘモグロビンのT-R状態間立体構造変化に対する進入酸素分子群の役割
2015/03 - Graduate School of Information Science, Nagoya University Excellent Doctor Prize at the 2014 Fiscal Year Graduation Ceremony at the Graduate School of Information Science, Nagoya University. Theoretical Study on Microscopic Solvation Effects in Glycine Aqueous Solution

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Association Membership(s) (6)：

The Japan Association of Solution Chemistry , The Chemical Society of Japan , Japan Society of Theoretical Chemistry , Society of Computer Chemistry, Japan , Japan Society for Molecular Science , The Molecular Simulation Society of Japan

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