Updated on 2024/07/28

Information

 

写真a

 
WATANABE HIROSHI
 
Organization
Faculty of Science Department of Chemistry Associate Professor
School of Sciences Department of Chemistry(Concurrent)
Graduate School of Sciences Department of Chemistry(Concurrent)
Title
Associate Professor
Contact information
メールアドレス
Tel
0928024133

Degree

  • Doctor of Science

Research History

  • 就職実績有, 慶應義塾大学 2018.7-2023.3 就職実績有, 東京大学 2015.7-2018.6

Research Interests・Research Keywords

  • Research theme:Development of variational quantum algorithm based on the circuit structure optimization

    Keyword:Quantum computing, variational quantum algorithm, variational quantum eigensolver, circuit structure optimization

    Research period: 2021.4 - 2025.3

  • Research theme:Incorporation of the quantum chemical effect of solvation into molecular dynamics simulation

    Keyword:Molecular dynamics, quantum chemical calculation, solvation effect

    Research period: 2014.4 - 2024.3

Awards

  • 若手奨励賞

    2017.6   第17回蛋白質科学会   多へムシトクロムMtrFにおける電子移動経路

  • 若手招待講演賞

    2016.11   生物物理学会   タンパク質の構造と機能の相関を利用したChannelrhodopsinとMtrFの戦略的立体構造モデリング

  • 優秀講演賞

    2016.5   第19回理論化学討論会   Size-Consistent Multipartitioning QM/MM method

  • 優秀講演賞

    2009.3   日本生物物理学会中部支部講演会   On the spectral properties of retinal proteins --inhomogeneity and static disorder

  • ポスター賞

    2008.11   第22回分子シミュレーション討論会   バクテリオロドプシンO中間体の構造モデリング

  • 学術奨励賞

    2007.4   名古屋大学  

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Papers

  • Optimal Parameter Configurations for Sequential Optimization of Variational Quantum Eigensolver Reviewed International journal

    @Katsuhiro Endo, @Yuki Sato, @Rudy Raymond, @Kaito Wada, @Naoki Yamamoto, @Hiroshi C. Watanabe*

    Physical Review Research   5   043136   2023.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    Optimal Parameter Configurations for Sequential Optimization of Variational Quantum Eigensolver

  • Optimizing Parameterized Quantum Circuits With Free-Axis Single-Qubit Gates Reviewed International journal

    Hiroshi C. Watanabe, @Rudy Raymond, @Yuya Ohnishi, @Eriko Kaminishi, @Michihiko Sugawara

    IEEE Transactions on Quantum Engineering   ( 4 )   1 - 16   2023.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1109/TQE.2023.3286411

  • Full optimization of a single-qubit gate on the generalized sequential quantum optimizer

    Kaito Wada, Rudy Raymond, Yuki Sato, Hiroshi C. Watanabe

    arXiv   arXiv:2209.08535   2022.9

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    Full optimization of a single-qubit gate on the generalized sequential quantum optimizer

    DOI: 10.48550/arXiv.2209.08535

  • Proton transfer in bulk water using the full adaptive QM/MM method: Integration of solute- and solvent-adaptive approaches Reviewed International journal

    Hiroshi C. Watanabe*, Masayuki Yamada, Yohichi Suzuki

    Physical Chemistry Chemical Physics   23   8344 - 8360   2021.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/D1CP00116G

    Other Link: https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp00116g

  • Quantitative analysis of QM/MM boundary artifacts and the correction in adaptive QM/MM methods Reviewed

    Hiroshi C. Watanabe*, @Qiang Cui

    Journal of Chemical Theory and Computation   15 ( 7 )   3917 - 3928   2019.5

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    Quantitative analysis of QM/MM boundary artifacts and the correction in adaptive QM/MM methods

    DOI: 10.1021/acs.jctc.9b00180

  • Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method Reviewed

    Hiroshi C. Watanabe, Tomas Kubar, Marcus Elstner

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   10 ( 10 )   4242 - 4252   2014.10

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    DOI: 10.1021/ct5005593

  • Towards an Understanding of Channelrhodopsin Function: Simulations Lead to Novel Insights of the Channel Mechanism Reviewed

    Hiroshi C. Watanabe, Kai Welke, Daniel J. Sindhikara, Peter Hegemann, Marcus Elstner

    JOURNAL OF MOLECULAR BIOLOGY   425 ( 10 )   1795 - 1814   2013.5

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    DOI: 10.1016/j.jmb.2013.01.033

  • Structural Model of Channelrhodopsin Reviewed

    Hiroshi C. Watanabe, Kai Welke, Franziska Schneider, Satoshi Tsunoda, Feng Zhang, Karl Deisseroth, Peter Hegemann, Marcus Elstner

    JOURNAL OF BIOLOGICAL CHEMISTRY   287 ( 10 )   7456 - 7466   2012.3

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    DOI: 10.1074/jbc.M111.320309

  • A Variational Quantum Algorithm for Generalized Eigenvalue Problems and Its Application to Finite Element Method Reviewed International journal

    @Yuki Sato, Hiroshi C. Watanabe, @Rudy Raymond, @Ruho Kondo, @Kaito Wada, @Katsuhiro Endo, @Michihiko Sugawara, @Naoki Yamamoto

    Physical Review A   108   022429   2023.8

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    A Variational Quantum Algorithm for Generalized Eigenvalue Problems and Its Application to Finite Element Method

  • QM/MM simulations of vibrational spectral in bacteriorhodopsin and channelrhodopsin-2 Invited Reviewed International journal

    @Kai Welke, Hiroshi C. Watanabe, @Tino Wolter, @Marcus Elstner

    Physical Chemistry Chemical Physics   15   6651 - 6659   2023.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/C3CP44181D

  • Simulating Time Evolution with Fully Optimized Single-Qubit Gates Reviewed

    Kaito Wada, Rudy Raymond, Yu-ya Ohnishi, Eriko Kaminishi, Michihiko Sugawara, Naoki Yamamoto, Hiroshi C. Watanabe

    Physical Review A   105   062421   2022.5

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    Simulating Time Evolution with Fully Optimized Single-Qubit Gates

    DOI: 10.1103/PhysRevA.105.062421

  • Post-Hartree–Fock method in quantum chemistry for quantum computer

    230 ( 4 )   1037 - 1051   2021.6

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    DOI: 10.1140/epjs/s11734-021-00087-z

  • Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

    Qi Gao, Gavin O. Jones, Mario Motta, Michihiko Sugawara, Hiroshi C. Watanabe, Takao Kobayashi, Eriko Watanabe, Yu-ya Ohnishi, Hajime Nakamura, Naoki Yamamoto

    npj Computational Materials   7 ( 70 )   2021.5

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    Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
    <title>Abstract</title>A quantum chemistry study of the first singlet (<italic>S</italic>1) and triplet (<italic>T</italic>1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between <italic>S</italic>1 and <italic>T</italic>1 (Δ<italic>E</italic><italic>S</italic><italic>T</italic>) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of Δ<italic>E</italic><italic>S</italic><italic>T</italic> predicted by quantum simulations and those found in experiments.

    DOI: 10.1038/s41524-021-00540-6

  • Label‐Free Phase Change Detection of Lipid Bilayers Using Nanoscale Diamond Magnetometry

    4 ( 4 )   2000106 - 2000106   2021.4

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    The nitrogen-vacancy (NV) center in diamond is a quantum sensor with exceptional quality for highly sensitive nanoscale analysis of nuclear magnetic resonance (NMR) spectra and thermometry. In this study, nanoscale phase change detection of lipid bilayers is investigated utilizing ensemble-averaged nuclear spin detection from small volume ≈(6 nm)3, which is determined by the depth of the NV center. Analysis of nanoscale NMR signal confirms thickness of lipid bilayer to be 6.2 nm ± 3.4 nm with proton density of 65 protons per nm3 on top of diamond sample. The result of the correlation spectroscopy from nanoscale volume is compared with the 2D molecular diffusion model constructed by Monte Carlo simulation combined with results from molecular dynamics (MD) simulation. There is a change in diffusion constant from 1.5 ± 0.25 nm2 µs−1 to 3.0 ± 0.5 nm2 µs−1 when the temperature changes from 26.5 to 36.0 °C. The results demonstrate that the multi-parameter detection of changes in translational diffusion and temperature is possible in label-free measurements using nanoscale diamond magnetometry. The method paves the way for label-free imaging of cell membranes for understanding their phase composition and dynamics.

    DOI: 10.1002/qute.202000106

  • Mutational analysis of the conserved carboxylates of anion channelrhodopsin-2 (ACR2) expressed in Escherichia coli and their roles in anion transport Reviewed

    Keiichi Kojima, Hiroshi C. Watanabe, Satoko Doi, Natsuki Miyoshi, Misaki Kato, Hiroshi Ishikita, Yuki Sudo

    Biopysics and Physicobiology   15   179 - 188   2018.9

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    Mutational analysis of the conserved carboxylates of anion channelrhodopsin-2 (ACR2) expressed in Escherichia coli and their roles in anion transport

    DOI: 10.2142/biophysico.15.0_179

  • Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method Invited Reviewed

    Hiroshi C. Watanabe

    Molecules   23 ( 8 )   1882 - 1882   2018.7

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    DOI: 10.3390/molecules23081882

  • REPLY TO BREUER ET AL.: Molecular dynamics simulations do not provide functionally relevant values of redox potential in MtrF Reviewed

    Hiroshi C. Watanabe, Yuki Yamashita, Hiroshi Ishikita

    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA   114 ( 47 )   E10029 - E10030   2017.11

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    DOI: 10.1073/pnas.1717048114

  • Structurally conserved channels in cyanobacterial and plant photosystem II Invited Reviewed

    Naoki Sakashita, Hiroshi C. Watanabe, Takuya Ikeda, Hiroshi Ishikita

    PHOTOSYNTHESIS RESEARCH   133 ( 1-3 )   75 - 85   2017.9

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    DOI: 10.1007/s11120-017-0347-1

  • Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method Reviewed

    Hiroshi C. Watanabe, Maximilian Kubillus, Tomas Kubar, Robert Stach, Boris Mizaikoff, Hiroshi Ishikita

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   19 ( 27 )   17985 - 17997   2017.7

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    DOI: 10.1039/c7cp01708a

  • Origins of water molecules in the photosystem II crystal structure Reviewed

    Naoki Sakashita, Hiroshi C. Watanabe, Takuya Ikeda, Keisuke Saito, Hiroshi Ishikita

    Biochemistry   56 ( 24 )   3049 - 3057   2017.5

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    Origins of water molecules in the photosystem II crystal structure

  • Electron transfer pathways in a multiheme cytochrome MtrF Reviewed

    Hiroshi C. Watanabe, Yuki Yamashita, Hiroshi Ishikita

    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA   114 ( 11 )   2916 - 2921   2017.3

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    DOI: 10.1073/pnas.1617615114

  • An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent Reviewed

    Hiroshi C. Watanabe, Misa Banno, Minoru Sakurai

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   18 ( 10 )   7318 - 7333   2016.3

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    DOI: 10.1039/c5cp07136d

  • Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant Reviewed International journal

    Yanan Guo, Franziska-Elisabeth Beyle, Beatrix Bold, Hiroshi C. Watanabe, Axel Koslowski, Thiel Walter, Peter Hegemann, Marco Marazzi, Marcus Elstner

    Chemical Science   7   3879 - 3891   2016.2

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    DOI: 10.1039/C6SC00468G

  • Thermal fluctuations enable rapid protein-protein associations in aqueous solution by lowering the reaction barrier Reviewed

    Honami Sakaizawa, Hiroshi C. Watanabe, Tadaomi Furuta, Minoru Sakurai

    CHEMICAL PHYSICS LETTERS   643   114 - 118   2016.1

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    DOI: 10.1016/j.cplett.2015.11.014

  • Analysis of free energy and structural change of G3LEA peptide in the building process to a POPC bilayer Reviewed

    @Misa Banno, Hiroshi C. Watanabe, @Tadaomi Furuta, @Minoru Sakurai*

    Cryobiology Cryotechnology   61   9717 - 9725   2015.10

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  • Conversion of Channelrhodopsin into a Light-Gated Chloride Channel Reviewed

    Jonas Wietek, J. Simon Wiegert, Nona Adeishvili, Franziska Schneider, Hiroshi Watanabe, Satoshi P. Tsunoda, Arend Vogt, Marcus Elstner, Thomas G. Oertner, Peter Hegemann

    SCIENCE   344 ( 6182 )   409 - 412   2014.4

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    DOI: 10.1126/science.1249375

  • Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics Reviewed

    Hiroshi Watanabe, Marcus Elstner, Thomas Steinbrecher

    Journal of Computational Chemistry   34 ( 3 )   198 - 205   2012.9

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    DOI: 10.1002/jcc.23119

  • Color Tuning in Binding Pocket Models of the Chlamydomonas-Type Channelrhodopsins Reviewed

    Kai Welke, Jan S. Fraehmcke, Hiroshi C. Watanabe, Peter Hegemann, Marcus Elstner

    JOURNAL OF PHYSICAL CHEMISTRY B   115 ( 50 )   15119 - 15128   2011.12

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    DOI: 10.1021/jp2085457

  • Molecular mechanism of long-range synergetic color tuning between multiple amino acid residues in conger rhodopsin. Reviewed

    Hiroshi C. Watanabe, Yoshiharu Mori, Takashi Tada, Syozo Yokoyama, Takahisa Yamato

    Biophysics   6   67 - 68   2010.1

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    Molecular mechanism of long-range synergetic color tuning between multiple amino acid residues in conger rhodopsin.

    DOI: 10.2142/biophysics.6.67

  • Theoretical modeling of the O-intermediate structure of bacteriorhodopsin Reviewed

    Hiroshi C. Watanabe, Takakazu Ishikura, Takahisa Yamato

    PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS   75 ( 1 )   53 - 61   2009.4

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    DOI: 10.1002/prot.22221

  • Spectral tuning of photoactive yellow protein Reviewed

    @Takahisa Yamato*, @Takakazu Ishikura, @Toshiaki Kakitani, @Kazutomo Kawaguchi, Hiroshi Watanabe

    PHOTOCHEMISTRY AND PHOTOBIOLOGY   83 ( 2 )   323 - 327   2007.3

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    DOI: 10.1562/2006-06-16-RA-930

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Presentations

  • Toward incorporation of quantum chemical effect of solvation into molecular dynamics simulations: stable and efficient adaptive QM/MM Invited International conference

    @ Hiroshi Watanabe

    The 25 th Joint Seminar of the Busan Branch of the Korean Chemical Society and the Kyushu Branch of the Chemical Society of Japan  2023.12 

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    Event date: 2023.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Sequential optimal selections of single-qubitgates in parameterized quantum circuits International conference

    @Hiroshi Watanabe

    The 5th conference of Theory and Applications of Computational Chemistry (TACC)  2023.9 

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    Event date: 2023.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Full optimazation of a single-qubit gate on the generalized sequential quantum optimizer

    2022.10 

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    Event date: 2022.10

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    Full optimazation of a single-qubit gate on the generalized sequential quantum optimizer

  • 量子と古典のハイブリッドによる分子モデルの拡張 Invited

    渡邉宙志

    第42回 計算数理工学フォーラム  2022.9 

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    Event date: 2022.9

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  • QM/MM法と量子コンピュータのアルゴリズム開発:2つの側面からみた分子モデルの拡張と応用 Invited

    渡邉宙志

    第4回量子生命科学会  2022.5 

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    Event date: 2022.5

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  • Proton transfer in bulk water using the full adaptive QM/MM method

    Hiroshi Watanabe

    Pacifichem 2021  2021.12 

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    Event date: 2021.12

    Language:Japanese  

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  • 回転軸選択法による量子回路最適化

    渡邉宙志, Rudy Raymond, 大西裕也, 上西慧理子, 菅原道彦

    第15回分子科学討論会  2021.9 

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    Event date: 2021.9

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  • NISQを見据えた変分量子アルゴリズム開発と応用

    渡邉宙志

    Q-LEAP量子AI研究会  2021.9 

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    Event date: 2021.9

    Language:Japanese  

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  • タンパク質の構造機能-相関に対する計算科学的研究

    渡邉宙志

    新学術領域「生命金属科学」夏の合宿 特別講演  2021.9 

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    Event date: 2021.9

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  • 水の量子化学効果を取り込んだダイナミクス計算手法の開発と生体系への応用 Invited

    渡邉宙志

    QIQBシンポジウム"量子化学と量子情報・量子生命の接点  2019.12 

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    Event date: 2019.12

    Language:Japanese  

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  • Solute adaptive QM/MM分子動力学法によるプロトン移動

    渡邉宙志

    第33回分子シミュレーション討論会  2019.12 

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    Event date: 2019.12

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  • Adaptive QM/MM 法の赤外分光計算への応用

    渡邉宙志

    第29回分子シミュレーション討論会  2015.11 

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    Event date: 2015.11

    Language:Japanese  

    Venue:朱鷺メッセ, 新潟   Country:Other  

  • Strategic modeling of channelrhodopsins and MtrF based on the correlation between protein structures and functions Invited

    2016.11 

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    Strategic modeling of channelrhodopsins and MtrF based on the correlation between protein structures and functions

  • Cation solvation based on quantum mechanical potential by size-consistent multipartitioning quantum mechanics/molecualr mechanics method

    2017.2 

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    Cation solvation based on quantum mechanical potential by size-consistent multipartitioning quantum mechanics/molecualr mechanics method

  • 溶媒の量子化学効果を取り込んだ陽イオンの溶媒和構造とダイナミクス

    渡邉宙志

    第20回理論化学討論会  2017.5 

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    Venue:京都大学   Country:Other  

  • 多へムシトクロムMtrFにおける電子移動経路 Invited

    渡邉宙志

    第17回蛋白質科学会  2017.6 

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    Venue:国際センター, 仙台   Country:Other  

  • Electron transfer pathway in a multiheme MtrF International conference

    Extracellular Electron Transfer: Mechanisms and Opportunities  2017.8 

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    Electron transfer pathway in a multiheme MtrF

  • 溶媒の量子化学効果を取り込んだ赤外分光計算

    渡邉宙志

    第11回分子科学討論会  2017.9 

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    Venue:東北大学, 仙台   Country:Other  

  • Cation solvation with quantum mechanical effect incorporated by size-consistent multi-partitioning quantum mechanics/molecular mechanics method

    2017.9 

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    Cation solvation with quantum mechanical effect incorporated by size-consistent multi-partitioning quantum mechanics/molecular mechanics method

  • Quantum chemical effects on solvation incorporated by size-consistent multipartitioning quantum mechanics/molecular mechanics method Invited International conference

    Hirshi Watanabe

    International symposium on Molecular Science - Physical Chemistry/Theoretical Chemistry, Chemoionformatics, computational chemistry  2018.3 

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    Quantum chemical effects on solvation incorporated by size-consistent multipartitioning quantum mechanics/molecular mechanics method

  • 実用的なアプケーションへ向けたsize-consistent multipartitioning法の改良

    渡邉宙志

    第12回分子科学討論会  2018.9 

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  • Structural modeling and molecular simulations provide insights into the functional mechanism of anion channelrhodpsin-2

    2018.9 

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    Structural modeling and molecular simulations provide insights into the functional mechanism of anion channelrhodpsin-2

  • Recent progress and development toward incorporation of quantum chemical effects by size-consistent multipartitioning quantum mechanical/ molecular mechanical method International conference

    Joint Conference of EMLG/JMLG Meeting and the 41th Symposium on Solution Chemistry of Japan  2018.11 

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    Recent progress and development toward incorporation of quantum chemical effects by size-consistent multipartitioning quantum mechanical/ molecular mechanical method

  • Developments and applications of molecular dynamics simulation with quantum chemical effect of solvent Invited

    Hiroshi Watanabe

    2018.11 

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    Developments and applications of molecular dynamics simulation with quantum chemical effect of solvent

  • Toward incorporation of quantum chemical effects of solvent into molecular dynamics simulation Invited

    2019.2 

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    Toward incorporation of quantum chemical effects of solvent into molecular dynamics simulation

  • Quantitative analysis of QM/MM artifacts and its correction in adaptive QM/MM

    16th FIFC symposium  2019.2 

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    Quantitative analysis of QM/MM artifacts and its correction in adaptive QM/MM

  • Toward incorporation of quantum chemical effects of solvent into molecular dynamics simulation Invited International conference

    Hiroshi Watanabe

    Special Chem seminar  2019.3 

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    Toward incorporation of quantum chemical effects of solvent into molecular dynamics simulation

  • Incorporation of quantum chemical effects of solvent into molecular dynamics simulation International conference

    Hiroshi Watanabe

    American Chemical Society National Meeting & Expo  2019.4 

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    Incorporation of quantum chemical effects of solvent into molecular dynamics simulation

  • The development and the applications of the seamless analysis of protein dynamics with incorporated quantum chemical effect Invited International conference

    2019.9 

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    The development and the applications of the seamless analysis of protein dynamics with incorporated quantum chemical effect

  • バルクでのプロトン輸送の分子動力学シミュレーション

    渡邉宙志

    第42回溶液化学シンポジウム  2019.10 

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    Venue:東北大学   Country:Other  

  • Toward Incorporation of Quantum Chemical effect of Solvation into Molecular dynamics simulations: Stable and efficient adaptive QM/MM International conference

    The 5th International Conference on Molecular Simulation  2019.11 

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    Toward Incorporation of Quantum Chemical effect of Solvation into Molecular dynamics simulations: Stable and efficient adaptive QM/MM

  • 溶媒の電子状態を取り込んだ分子動力学計算と生体分子への応用 Invited

    渡邉宙志

    量子生命科学会第2回大会  2020.12 

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    Language:Japanese  

    Country:Other  

  • 量子コンピューターにおける変分量子固有値法の量子化学計算への応用

    渡邉宙志

    「自然科学における階層と全体」シンポジウム  2021.1 

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    Country:Other  

  • 回転軸選択法による量子回路最適化

    渡邉宙志

    第15回Q-LEAP量子AIセミナー  2021.8 

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    Country:Other  

  • Proton transfer dynamics simulation using adaptive QM/MM method

    Hiroshi C. Watanabe

    13th symposium on Discovery, Fusion, Creation of New Knowledge by Multidisciplinary Computational Sciences  2021.10 

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    Proton transfer dynamics simulation using adaptive QM/MM method

  • Optimizing Parameterized Quantum Circuits with Free-Axis Selection

    Hiroshi C. Watanabe, Rudy Raymond, Yu-ya Ohnishi, Eriko Kaminishi, Michihiko Sugawara

    2021 IEEE International Conference on Quantum Computing and Engineering  2021.10 

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    Optimizing Parameterized Quantum Circuits with Free-Axis Selection

  • 回転軸選択法による量子回路最適化

    日本コンピュータ化学会2021年秋季大会  2021.11 

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  • チャネルロドプシンの解析と赤外分光法の開発 Invited

    渡邉宙志

    最先端光計測とライフサイエンスの近未来  2016.11 

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    Language:Japanese  

    Venue:東北大学, 仙台   Country:Other  

  • バクテリオロドプシンO中間体の理論的構造モデリング

    渡邉宙志

    2008年度物理学会秋季大会  2008.9 

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    Venue:盛岡   Country:Other  

  • バクテリオロドプシンO中間体の構造モデリング

    渡邉宙志

    第22回分子シミュレーション討論会  2008.11 

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    Venue:岡山大学   Country:Other  

  • Theoretical modeling of the O-intermediate structure of bacteriorhodopsin International conference

    International Symposium on Frontiers of Computational Science 2008  2008.11 

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    Theoretical modeling of the O-intermediate structure of bacteriorhodopsin

  • レチナールタンパク質の分光的性質における不均一性と静的な乱れ

    渡邉宙志

    第46回日本生物物理学会年会  2008.12 

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    Language:English  

    Venue:福岡国際会議場   Country:Other  

  • On the spectral properties of retinal proteins --inhomogeneity and static disorder--

    2009.3 

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    On the spectral properties of retinal proteins --inhomogeneity and static disorder--

  • アナゴロドプシンにおける吸収波長制御機構の解析

    渡邉宙志

    第36回生体分子科学討論会  2009.6 

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    Venue:札幌   Country:Other  

  • アナゴロドプシンにおける吸収波長制御機構

    渡邉宙志

    日本物理学会2009年秋季大会  2009.9 

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    Venue:熊本大学   Country:Other  

  • Molecular mechanism of long-range synergetic color tuning between multiple amino acid residues in conger rhodopsin International conference

    2009.10 

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    Molecular mechanism of long-range synergetic color tuning between multiple amino acid residues in conger rhodopsin

  • アナゴロドプシンにおける吸収波長制御機構

    渡邉宙志

    第23回分子シミュレーション討論会  2009.11 

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    Language:Japanese  

    Venue:名古屋中小企業振興会館   Country:Other  

  • Structural model of Channelrhodopsin International conference

    For 1279 Annual Meeting  2011.5 

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    Structural model of Channelrhodopsin

  • Structural model of Channelrhodopsin International conference

    Hiroshi C. Watanabe

    Computational simulation and theory of macromolecules 2012  2012.4 

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    Structural model of CHannelrhodopsin

  • Color tuning of Channelrhodopsins International conference

    Hiroshi C. Watanabe

    Review meeting for the second funding period of DFG Research Unit 1279 "Protein-based photoswitches as optogenetic tool"  2013.2 

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    Color tuning of Channelrhodopsins

  • Computational study of channelrhodopsins - Simulations lead to novel insights of channel mechanism Invited

    IGIR seminar  2014.5 

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    Computational study of channelrhodopsins - Simulations lead to novel insights of channel mechanism -

  • Theoretical approach toward an understanding molecular functions of channelrhodopsin

    2014.9 

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    Theoretical approach toward an understanding molecular functions of channelrhodopsin

  • Theoretical approach toward an understanding molecular functions of channelrhodopsin International conference

    Hiroshi C. Watanabe

    International Symposium on Optobiotechnology  2014.10 

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    Country:Other  

    Theoretical approach toward an understanding molecular functions of channelrhodopsin

  • Theoretical approach toward an understanding molecular functions of channelrhodopsin International conference

    Hiroshi C. Watanabe

    16th International Conference of Retinal Protein  2014.10 

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    Theoretical approach toward an understanding molecular functions of channelrhodopsin

  • Size-Consistent Multipartitioning QM/MM method

    2014.11 

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  • Size-Consistent Multipartitioning QM/MM method Invited

    2015.1 

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    Size-Consistent Multipartitioning QM/MM method

  • The first application of adaptive quantum mechanics/molecular mechanics method for infrared spectra of liquid water

    2015.9 

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    The first application of adaptive quantum mechanics/molecular mechanics method for infrared spectra of liquid water

  • Size-Consistent Multipartitioning QM/MM method International conference

    Hiroshi C. Watanabe

    The international Chemical Congress of Pacific Basin Societies  2015.12 

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    Size-Consistent Multipartitioning QM/MM method

  • チャネルロドプシンの一分子構造解析とオプトジェネティクスへの応用

    渡邉宙志

    蛋白質セミナー  2016.3 

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    Venue:東京大学, 駒場   Country:Other  

  • Size-consistent multipartitioning QM/MM method

    2016.5 

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    Country:Other  

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MISC

  • 変分量子アルゴリズムにおける逐次最適化法

    渡邉宙志

    フロンティア   2022.4

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • Optimizing parameterized quantum circuits with free-axis selection Reviewed

    Hiroshi C. Watanabe; Rudy Raymond; Yu-Ya Ohnishi; Eriko Kaminishi; Michihiko Sugawara

    2021.10

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    DOI: 10.1109/QCE52317.2021.00026

  • 量子古典ハイブリッドモデルによる溶液系のダイナミクスシミュレーション――溶媒量子効果の取り込みへの挑戦 Reviewed

    渡邉宙志

    2021.2

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  • マルチへムシトクロム蛋白質MtrFの電子移動経路 Reviewed

    渡邉宙志

    生物物理   2017.5

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    DOI: 10.2142/biophys.57.151

  • 溶媒の量子化学効果を取り込んだquantum mechanics/molecular mechanics (QM/MM) 分子動力学シミュレーション Reviewed

    渡邉宙志

    アンサンブル   2017.4

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

Professional Memberships

  • THE MOLECULAR SIMULATION SOCIETY OF JAPAN

  • JAPAN SOCIETY FOR MOLECULAR SCIENCE

  • THE BIOPHYSICAL SOCIETY OF JAPAN

  • PROTEIN SCIENCE SOCIETY OF JAPAN

Committee Memberships

  • 日本化学会九州支部   庶務幹事   Domestic

    2024.4 - 2026.3   

Academic Activities

  • オーガナイザー

    九州大学量子ネイティブ育成 研究シンポジウム  ( 九州大学 ) 2024.1

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    Type:Competition, symposium, etc. 

    Number of participants:70

  • アンサンブル

    2023.1 - 2026.12

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    Type:Academic society, research group, etc. 

  • Screening of academic papers

    Role(s): Peer review

    2023

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:2

    Number of peer-reviewed articles in Japanese journals:2

    Proceedings of International Conference Number of peer-reviewed papers:0

    Proceedings of domestic conference Number of peer-reviewed papers:0

  • パネル司会・セッションチェア等, 企画立案・運営等, 企画立案・運営等

    男女共同参画若手支援シンポジウム 「世代間ギャップから見えてくる 今必要な若手研究者支援」  2018.9 - Present

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    Type:Competition, symposium, etc. 

  • 科学技術専門調査員

    Role(s): Review, evaluation

    文部科学省 科学技術・学術政策研究所  2017.4 - 2018.3

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    Type:Scientific advice/Review 

Research Projects

  • 浅い近似回路の設計と最適化アルゴリズムの開発

    2023.12 - 2028.3

    国立研究開発法人量子科学技術研究開発機構 

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    Authorship:Principal investigator 

    量子コンピュータを活用した早期のサービス市場の創出・拡大による持続可能なエコシステムを早期に実現を目指すものであり、ユーザが主体となったビジネス視点でのソリューション創出・事業化により、利益の開発へ再投資を促すものである。具体的には、現場で進展するDX化の潮流に、量子コンピュータ技術を組み込んでユースケースを迅速かつ円滑に事業化を図り、アニーリングとゲートを同じ枠組みで推進することで社会実装に係る課題・情報をユーザ間で共有を図り、短期から中長期にわたる持続的な市場拡大・振興を進めるものである。

  • 浅い近似回路の設計と最適化アルゴリズムの開発

    2023 - 2027

    戦略的イノベーション創造プログラム(先進的量子技術基盤の社会課題への応用促進)

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    Authorship:Principal investigator  Grant type:Contract research

  • 回路構造最適化法に基づく新しい変分量子アルゴリズムの開発

    Grant number:23K03266  2023 - 2025

    日本学術振興会  科学研究費助成事業  基盤研究(C)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 水の量子化学効果を取り込んだ自由エネルギー計算の開発と応用

    2020 - 2022

    日本学術振興会  科学研究費助成事業  基盤研究(C)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 金属イオンの水和ダイナミクスとタンパク質配位シミュレーション

    2020 - 2021

    日本学術振興会・文部科学省  科学研究費助成事業  新学術領域研究

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 量子化学効果を取り込んだタンパク質のシームレスな動的解析法の開発と応用

    2017 - 2020

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • 溶液中の水素イオンの動力学計算手法の開発と生体分子への応用

    2017 - 2018

    日本学術振興会  科学研究費助成事業  基盤研究(C)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 計算機シミュレーションによるチャネルロドプシンの構造と機能の解析

    2014

    科学研究費助成事業  若手研究(A,B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 計算機シミュレーションによるチャネルロドプシンの構造と機能の解析

    2014

    日本学術振興会  特別研究員

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    Authorship:Principal investigator  Grant type:Joint research

  • 光受容タンパク質の構造と機能の理論的研究

    2010

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 光受容タンパク質の構造と機能の理論的研究

    2009 - 2010

    日本学術振興会  特別研究員

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    Authorship:Principal investigator  Grant type:Joint research

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Class subject

  • 量子化学Ⅱ

    2024.10 - 2025.3   Second semester

  • 自然科学総合実験

    2024.4 - 2024.6   Spring quarter

  • Advanced Structural Chemistry ⅢB

    2023.12 - 2024.2   Winter quarter

  • 構造化学実験

    2023.10 - 2024.3   Second semester

  • 量子化学II

    2023.10 - 2024.3   Second semester

  • 構造化学特論ⅢB

    2023.4 - 2023.9   First semester

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Visiting, concurrent, or part-time lecturers at other universities, institutions, etc.

  • 2023  慶應義塾大学  Classification:Affiliate faculty  Domestic/International Classification:Japan 

    Semester, Day Time or Duration:2023/4 ~ 2024/3

Other educational activity and Special note

  • 2023  Special Affairs 

Social Activities

  • キャリア支援説明会

    日本生物物理学会  2018.9

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    Audience: General, Scientific, Company, Civic organization, Governmental agency

  • 塾内高校生の夏休み研究体験 コースI-3「量子コンピュータに触れてみよう」

    慶應義塾大学理工学研究科  2018.8

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    Audience: Infants, Schoolchildren, Junior students, High school students

  • キャリア支援説明会

    日本生物物理学会  2017.9

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    Audience: General, Scientific, Company, Civic organization, Governmental agency

  • クイズ!先端研の研究を学ぼう

    東京大学  2017.6

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    Audience: General, Scientific, Company, Civic organization, Governmental agency

  • キャリア支援説明会

    日本生物物理学会  2016.11

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    Audience: General, Scientific, Company, Civic organization, Governmental agency

  • 若手カフェセミナー(オープンキャンパス)

    東京大学先端科学技術研究センター  2016.6

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    Audience: General, Scientific, Company, Civic organization, Governmental agency

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Travel Abroad

  • 2010.4 - 2014.3

    Staying countory name 1:Germany   Staying institution name 1:Karlsruhe Institute of Technology