MORITSUGU Kei 森次圭

Researcher Number	80599506
Other IDs
Affiliation (Current)	2025: 大阪公立大学, 大学院理学研究科 , 教授
Affiliation (based on the past Project Information) *help	2022 – 2023: 大阪公立大学, 大学院理学研究科, 教授 2014 – 2022: 横浜市立大学, 生命医科学研究科, 特任准教授 2013 – 2014: 横浜市立大学, その他の研究科, その他 2012: 独立行政法人理化学研究所, その他部局等, 研究員 2011: The Institute of Physical and Chemical Research, 研究員
Review Section/Research Field	Principal Investigator Biophysics / Basic Section 13040:Biophysics, chemical physics and soft matter physics-related Except Principal Investigator Basic Section 60100:Computational science-related / Computational science / Basic Section 60030:Statistical science-related / Transition State Control
Keywords	Principal Investigator 分子動力学シミュレーション / MSES法 / アクチン / 重み付きアンサンブル法 / 全原子空間探索 / 分子シミュレーション / フィラメント形成 / 非マルコフ / リボース結合タンパク質 / 機械学習 … More / マルコフモデル / 薬剤結合 / SARS CoV-2 3CLプロテアーゼ / ランジュバンモデル / SARS-CoV-2 3CLプロテアーゼ / Pin1 / シニョリン / マルコフ状態モデル / ダイナミクス / タンパク質 / 全原子構造探索 / グルタミン酸受容体 / グルタミン結合タンパク質 / リガンド結合 / barnase-barster複合体 / 常磁性緩和促進 / EIN-HPr複合体 / barnase-barstar複合体 / タンパク質相互作用 … More Except Principal Investigator 分子動力学 / サンプリング / 数値積分 / 運動方程式 / 力学系 / 相互作用計算 / 数値計算 / ニューラルネットワーク / 多様体学習 / 時系列解析 / 生体物質の物理 / 重み付きアンサンブル法 / 自由エネルギー障壁 / キネティクス / 遷移状態 / 反応経路 / パスサンプリング / レアイベント / 生体分子シミュレーション / 酵素反応 / 数値シミュレーション / 計算科学 Less

Computer simulations of actin structural change to reveal the origin of irreversible actin polymerizationPrincipal Investigator
- Principal Investigator
  
  森次圭
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
- Research Institution
  Osaka Metropolitan University
環境パラメタを分割変数型にした動力学と環境情報入力を最適化した分子相互作用計算
- Principal Investigator
  
  福田育夫
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60100:Computational science-related
- Research Institution
  Osaka Metropolitan University
Machine learning of high-dimensional life dynamics time series for reduction to low-dimensional systems and its application to controlling problems
- Principal Investigator
  
  藤崎弘士
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60030:Statistical science-related
- Research Institution
  Nippon Medical School
Uncovering structural origin relating to non-Markov protein dynamicsPrincipal Investigator
- Principal Investigator
  
  Moritsugu Kei
- Project Period (FY)
  2020 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
- Research Institution
  Osaka Metropolitan University
  Yokohama City University
A molecular dynamics method incorporating deeply interconnected parameter-varied dynamics and charge-distribution-dependent potential functions
- Principal Investigator
  
  Fukuda Ikuo
- Project Period (FY)
  2020 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 60100:Computational science-related
- Research Institution
  Osaka Metropolitan University
  University of Hyogo
Realization of variable molecular dynamics simulations by generalized cutoff method and double density dynamics
- Principal Investigator
  
  Fukuda Ikuo
- Project Period (FY)
  2017 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Computational science
- Research Institution
  University of Hyogo
  Osaka University
Searching the bottleneck of enzymatic reactions: Reaction path sampling calculation accompanied with experiment
- Principal Investigator
  
  Fujisaki Hiroshi
- Project Period (FY)
  2017 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Transition State Control
- Research Institution
  Nippon Medical School
Multiscale enhanced sampling for ligand bindingPrincipal Investigator
- Principal Investigator
  
  Moritsugu Kei
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Biophysics
- Research Institution
  Yokohama City University
All-atom conformational sampling of protein-protein interactionPrincipal Investigator
- Principal Investigator
  
  MORITSUGU Kei
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Biophysics
- Research Institution
  Yokohama City University
Development of fundamental methods for fast, accurate, and stable simulation of molecular dynamics
- Principal Investigator
  
  Fukuda Ikuo
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Computational science
- Research Institution
  Osaka University
MSES法によるタンパク質相互作用の全原子構造サンプリングPrincipal Investigator
- Principal Investigator
  
  森次圭
- Project Period (FY)
  2012
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Biophysics
- Research Institution
  The Institute of Physical and Chemical Research
MSES法による天然変性タンパク質の全原子構造サンプリングPrincipal Investigator
- Principal Investigator
  
  森次圭
- Project Period (FY)
  2011
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Biophysics
- Research Institution
  The Institute of Physical and Chemical Research

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 Other

All Journal Article Presentation

[Journal Article] A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems.2023
- Author(s)
  Ikuo Fukuda, Kei Moritsugu, Junichi Higo, Yoshifumi Fukunishi.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 159 Issue: 23 Pages: 234116-234116
- DOI
  10.1063/5.0172270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K06052, KAKENHI-PROJECT-23K03344, KAKENHI-PROJECT-23K11134, KAKENHI-PROJECT-20K03883, KAKENHI-PROJECT-20K11854
[Journal Article] Structures and mechanisms of actin ATP hydrolysis2022
- Author(s)
  Kanematsu Yusuke、Narita Akihiro、Oda Toshiro、Koike Ryotaro、Ota Motonori、Takano Yu、Moritsugu Kei、Fujiwara Ikuko、Tanaka Kotaro、Komatsu Hideyuki、Nagae Takayuki、Watanabe Nobuhisa、Iwasa Mitsusada、Ma?da Yuichiro、Takeda Shuichi
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume: 119 Issue: 43
- DOI
  10.1073/pnas.2122641119
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K03883, KAKENHI-PROJECT-20K06522, KAKENHI-PROJECT-22K06172, KAKENHI-PLANNED-20H05883, KAKENHI-PROJECT-19K12217, KAKENHI-PUBLICLY-21H00394, KAKENHI-PUBLICLY-22H04813, KAKENHI-PLANNED-20H05932
[Journal Article] Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease2022
- Author(s)
  Moritsugu Kei、Ekimoto Toru、Ikeguchi Mitsunori、Kidera Akinori
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 63 Issue: 1 Pages: 240-250
- DOI
  10.1021/acs.jcim.2c00946
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K03883
[Journal Article] Path ensembles for Pin1-catalyzed cis-trans isomerization of a substrate calculated by weighted ensemble simulations2021
- Author(s)
  Kei Moritsugu, Norifumi Yamamoto, Yasushige Yonezawa, Shin-ichi Tate, and Hiroshi Fujisaki
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 4 Pages: 2522-2529
- DOI
  10.1021/acs.jctc.0c01280
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K03883, KAKENHI-PROJECT-17KT0101, KAKENHI-PROJECT-17K05620, KAKENHI-PROJECT-19H03168, KAKENHI-PROJECT-21K18234
[Journal Article] Allosteric Regulation of 3CL Protease of SARS-CoV-2 and SARS-CoV Observed in the Crystal Structure Ensemble2021
- Author(s)
  Kidera Akinori、Moritsugu Kei、Ekimoto Toru、Ikeguchi Mitsunori
- Journal Title
  
  Journal of Molecular Biology
  
  Volume: 433 Issue: 24 Pages: 167324-167324
- DOI
  10.1016/j.jmb.2021.167324
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K03883
[Journal Article] On Ergodicity for Multi-Dimensional Harmonic Oscillator Systems with Nose--Hoover Type Thermostat2021
- Author(s)
  Ikuo Fukuda, Kei Moritsugu, and Yoshifumi Fukunishi
- Journal Title
  
  Regular and Chaotic Dynamics
  
  Volume: 26 Issue: 2 Pages: 183-204
- DOI
  10.1134/s1560354721020064
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K11854, KAKENHI-PROJECT-17K05143
[Journal Article] Analysis of multiple data sequences with different distributions: defining common principal component axes by ergodic sequence generation and multiple reweighting composition2021
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Journal Title
  
  IOP SciNotes
  
  Volume: 2 Issue: 3 Pages: 035201-035201
- DOI
  10.1088/2633-1357/ac0ac2
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K11854
[Journal Article] Multiscale Enhanced Sampling Using Machine Learning2021
- Author(s)
  Moritsugu Kei
- Journal Title
  
  Life
  
  Volume: 11 Issue: 10 Pages: 1076-1076
- DOI
  10.3390/life11101076
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K03883
[Journal Article] Weighted ensemble simulations for conformational changes of proteins2021
- Author(s)
  Fujisaki Hiroshi、Matsunaga Yasuhiro、Moritsugu Kei
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 2343 Pages: 020016-020016
- DOI
  10.1063/5.0047730
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0101
[Journal Article] Flexibility and cell permeability of cyclic Ras-inhibitor peptides revealed by coupled Nose Hoover equation2021
- Author(s)
  Kei Moritsugu, Koh Takeuchi, Narutoshi Kamiya, Junichi Higo, Isao Yasumatsu, Yoshifumi Fukunishi and Ikuo Fukuda
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 61 Issue: 4 Pages: 1921-1930
- DOI
  10.1021/acs.jcim.0c01427
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K03883, KAKENHI-PROJECT-20K11854, KAKENHI-PROJECT-20K21494, KAKENHI-PROJECT-17K05143, KAKENHI-PROJECT-18H02393, KAKENHI-PROJECT-20H03229
[Journal Article] Temperature--Energy-Space Sampling Molecular Dynamics: Deterministic and Single-Replica Method Utilizing Continuous Temperature System2020
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Journal Title
  
  J. Phys. A: Math. Theor.
  
  Volume: 53 Issue: 37 Pages: 375004-375004
- DOI
  10.1088/1751-8121/aba027
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K11854, KAKENHI-PROJECT-17K05143
[Journal Article] Exploring Configuration Space and Path Space of Biomolecules Using Enhanced Sampling Techniques?Searching for Mechanism and Kinetics of Biomolecular Functions2018
- Author(s)
  Fujisaki Hiroshi、Moritsugu Kei、Matsunaga Yasuhiro
- Journal Title
  
  International Journal of Molecular Sciences
  
  Volume: 19 Issue: 10 Pages: 3177-3177
- DOI
  10.3390/ijms19103177
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17KT0101, KAKENHI-PROJECT-16K00059
[Journal Article] Energetics and Conformational Pathways of Functional Rotation in the Multidrug Transporter AcrB2018
- Author(s)
  Y. Matsunaga, T. Yamane, T. Terada, K. Moritsugu, H. Fujisaki, S. Murakami, M. Ikeguchi, A. Kidera
- Journal Title
  
  eLife
  
  Volume: 7 Pages: 1-19
- DOI
  10.7554/elife.31715
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-16K00059, KAKENHI-PROJECT-17KT0101, KAKENHI-PROJECT-16K14714, KAKENHI-PROJECT-16H04780, KAKENHI-PROJECT-18H02386
[Journal Article] Conformational change of a biomolecule studied by the weighted ensemble method: Use of the diffusion map method to extract reaction coordinates2018
- Author(s)
  Fujisaki Hiroshi、Moritsugu Kei、Mitsutake Ayori、Suetani Hiromichi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 149 Issue: 13 Pages: 134112-134112
- DOI
  10.1063/1.5049420
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0101, KAKENHI-PROJECT-16K00059
[Journal Article] Multiscale enhanced sampling of glucokinase: Regulation of the enzymatic reaction via a large scale domain motion2018
- Author(s)
  Kei Moritsugu, Tohru Terada, Hironori Kokubo, Satoshi Endo, Toshimasa Tanaka, and Akinori Kidera
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 149 Pages: 072314-072314
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K18520
[Journal Article] Free energy landscape of protein-ligand interactions coupled with protein structural changes2017
- Author(s)
  K. Moritsugu, T. Terada, A. Kidera
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 121 Issue: 4 Pages: 731-740
- DOI
  10.1021/acs.jpcb.6b11696
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16H04780, KAKENHI-PROJECT-16K14714, KAKENHI-PROJECT-15K18520
[Journal Article] Structure of the Dnmt1 reader module complexed with a unique two-mono-ubiquitin mark on histone H3 reveals the basis for DNA methylation maintenance.2017
- Author(s)
  Ishiyama S, Nishiyama A, Saeki Y, Moritsugu K Morimoto D, Yamaguchi L, Arai N, Matsumura R, Kawakami T, Mishima Y, Hojo H, Shimamura S, Ishikawa F, Tajima S, Tanaka K, Ariyoshi M, Shirakawa M, Ikeguchi M, Kidera A, Suetake I, Arita K, Nakanishi M
- Journal Title
  
  Mol Cell
  
  Volume: 68 Issue: 2 Pages: 350-360
- DOI
  10.1016/j.molcel.2017.09.037
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15K14418, KAKENHI-PROJECT-16K14714, KAKENHI-PROJECT-16K18503, KAKENHI-PROJECT-26293018, KAKENHI-PLANNED-26119004, KAKENHI-PROJECT-16H04180, KAKENHI-PROJECT-16H04780, KAKENHI-PROJECT-16H04818, KAKENHI-PROJECT-15K05565, KAKENHI-PROJECT-15K18520, KAKENHI-PROJECT-26000014
[Journal Article] Multiscale enhanced sampling for protein systems: An extension via adiabatic separation2016
- Author(s)
  K. Moritsugu, T. Terada, A. Kidera
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 661 Pages: 279-283
- DOI
  10.1016/j.cplett.2016.08.075
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16H04780, KAKENHI-PROJECT-16K14714, KAKENHI-PROJECT-15K18520
[Journal Article] Coupled Nose-Hoover equations of motion to implement a fluctuating heat-bath temperature2016
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Journal Title
  
  Physics Reviews E
  
  Volume: 93 Issue: 3 Pages: 033306-033306
- DOI
  10.1103/physreve.93.033306
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-15K18520, KAKENHI-PROJECT-25390156
[Journal Article] Coupled Nose-Hoover equations of motions without time scaling2016
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Journal Title
  
  Journal of Physics A
  
  Volume: 50 Issue: 1 Pages: 015002-015002
- DOI
  10.1088/1751-8113/50/1/015002
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15K18520
[Journal Article] Double Density Dynamics: Realizing a joint distribution of a physical system and a parameter system2015
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Journal Title
  
  Journal of Physics A: Mathematical and Theoretical
  
  Volume: 48 Issue: 45 Pages: 455001-455001
- DOI
  10.1088/1751-8113/48/45/455001
- NAID
  120005596269
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-25390156
[Journal Article] Motion Tree delineates hierarchical structure of protein dynamics observed in molecular dynamics simulation2015
- Author(s)
  Kei Moritsugu, Ryotaro Koike, Kouki Yamada, Hiroaki Kato and Akinori Kidera
- Journal Title
  
  PLoS ONE
  
  Volume: 10 Issue: 7 Pages: e0131583-e0131583
- DOI
  10.1371/journal.pone.0131583
- NAID
  120005763400
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-15K18520, KAKENHI-PUBLICLY-26102724, KAKENHI-PROJECT-25251006
[Journal Article] Multiscale enhanced sampling driven by multiple coarse-grained models2014
- Author(s)
  K. Moritsugu, T. Terada, and A. Kidera
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 616-617 Pages: 20-24
- DOI
  10.1016/j.cplett.2014.10.009
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23247027, KAKENHI-PROJECT-25840060
[Journal Article] マルチスケール手法によるタンパク質全原子構造サンプリング2014
- Author(s)
  森次圭
- Journal Title
  
  分子シミュレーション研究会会誌“アンサンブル”
  
  Volume: 16 Pages: 227-233
- NAID
  130005107028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25840060
[Journal Article] Energy landscape of all-atom protein-protein interactions revealed by multiscale enhanced sampling2014
- Author(s)
  K. Moritsugu, T. Terada, and A. Kidera
- Journal Title
  
  PLOS Comput. Biol.
  
  Volume: 10 Issue: 10 Pages: e1003901-e1003901
- DOI
  10.1371/journal.pcbi.1003901
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-23247027, KAKENHI-PROJECT-25840060
[Journal Article] Multiscale enhanced path sampling based on the Onsager-Machlup action: Application to a model polymer2013
- Author(s)
  H. Fujisaki, M. Shiga, K. Moritsugu, A. Kidera
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 139 Issue: 5 Pages: 0541171-9
- DOI
  10.1063/1.4817209
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750023, KAKENHI-PROJECT-23247027, KAKENHI-PROJECT-23540454, KAKENHI-PROJECT-23570198, KAKENHI-PROJECT-25840060
[Presentation] 重み付きアンサンブル法によるプロテアーゼへの基質結合・解離シミュレーション2024
- Author(s)
  森次圭
- Organizer
  第3 回構造基盤創薬化学研究会
- Invited
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] 生体分子に向けたシミュレーション法の開発とその応用研究2024
- Author(s)
  森次圭
- Organizer
  スーパーコンピュータワークショップ2023
- Invited
- Data Source
  KAKENHI-PROJECT-23K03344
[Presentation] 重み付きアンサンブル法によるプロテアーゼへの基質結合・解離シミュレーション2024
- Author(s)
  森次圭
- Organizer
  第3 回構造基盤創薬化学研究会
- Data Source
  KAKENHI-PROJECT-23K03344
[Presentation] 生体分子に向けたシミュレーション法の開発とその応用研究2024
- Author(s)
  森次圭
- Organizer
  スーパーコンピュータワークショップ2023
- Invited
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] COLLECTIVE VARIABLES CALCULATED BY WEIGHTED ENSEMBLE SIMULATIONS OF PROTEINS2024
- Author(s)
  Hiroshi Fujisaki, Kei Moritsugu
- Organizer
  Biophysical Society Meeting, Pennsylvania Convention Center, Philadelphia
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] Cutoff-based approach for efficiently calculating electrostatic interactions in molecular simulations: from physical approach to beyond2023
- Author(s)
  Ikuo Fukuda, Kei Moritsugu, Yoshifumi Fukunishi
- Organizer
  International Conference on Mathematical Modeling in Physical Sciences
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K11134
[Presentation] Cutoff-based approach for efficiently calculating electrostatic interactions in molecular simulations: from physical approach to beyond2023
- Author(s)
  Ikuo Fukuda, Kei Moritsugu, Yoshifumi Fukunishi
- Organizer
  12th International Conference on Mathematical Modeling in Physical Sciences
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K11854
[Presentation] 重み付きアンサンブル法で得られたパスアンサンブルから集団座標を抜き出す2023
- Author(s)
  藤崎弘士, 森次圭
- Organizer
  第37回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] 生体分子における構造変化パスの最適集団座標をいかに抜き出すか2023
- Author(s)
  藤崎弘士、森次圭、末谷大道
- Organizer
  日本物理学会秋季大会
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] Weighted ensemble simulations applied to conformational changes of proteins2023
- Author(s)
  Hiroshi Fujisaki, Kei Moritsugu
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] Molecular dynamics sampling scheme utilizing dynamically enforced heat-bath temperature2022
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Organizer
  11th International Conference on Mathematical Modeling in the Physical Sciences
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K11854
[Presentation] 分子シミュレーションにおける重み付きアンサンブル法の最適化について2022
- Author(s)
  藤崎弘士, 森次圭
- Organizer
  日本物理学会秋季大会（ハイブリッド開催）
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] 分子シミュレーションにおける重み付きアンサンブル法の最適化について2022
- Author(s)
  藤崎弘士, 森次圭
- Organizer
  第 36 回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-22K11941
[Presentation] 重み付きアンサンブル法と生体分子への応用2022
- Author(s)
  森次圭
- Organizer
  第3回生体分子シミュレーション・モデリング研究会
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] VAE-driven multiscale enhanced sampling2021
- Author(s)
  Kei Moritsugu
- Organizer
  第59回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] Enhanced sampling methods targeting at large proteins2021
- Author(s)
  Kei Moritsugu
- Organizer
  第59回日本生物物理学会年会
- Invited
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] Molecular dynamics scheme coupling a physical system and an environment system: mathematical structure and enhanced sampling2021
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Organizer
  10th International Conference on Mathematical Modeling in the Physical Sciences
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K11854
[Presentation] Enhanced conformational sampling of cyclic peptide cyclorasin by coupled Nose--Hoover equation2020
- Author(s)
  Kei Moritsugu, Koh Takeuchi, Yoshifumi Fukunishi, and Ikuo Fukuda
- Organizer
  CBI学会2020大会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] 重み付きアンサンブル法によるPin1異性化のパスサンプリング2020
- Author(s)
  森次圭、山本典史、米澤康滋、楯真一、藤崎弘士
- Organizer
  第58回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] Enhanced conformational sampling of cyclic peptide Cyclorasin by coupled Nose-Hoover equation2020
- Author(s)
  森次圭
- Organizer
  情報計算科学生物学会2020年大会
- Data Source
  KAKENHI-PROJECT-20K03883
[Presentation] 構造変化とリガンド結合の競合ダイナミクス：重み付きアンサンブル法を用いた計算2020
- Author(s)
  藤崎弘士 , 森次圭 , 松永康佑
- Organizer
  日本物理学会 2020 年秋季大会
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] 重み付きアンサンブル法によるPin1異性化のパスサンプリング2020
- Author(s)
  森次圭, 山本典史, 米澤康滋, 楯真一, 藤崎弘士
- Organizer
  日本物理学会第75回年次大会
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] Enhanced conformational sampling of cyclic peptide cyclorasin by coupled Nose--Hoover equation2020
- Author(s)
  Kei Moritsugu, Koh Takeuchi, Yoshifumi Fukunishi, Ikuo Fukuda
- Organizer
  CBI学会2020大会
- Data Source
  KAKENHI-PROJECT-20K11854
[Presentation] Obtaining path ensemble of Pin1 catalyzed cis-trans isomerization by weighted ensemble simulation2020
- Author(s)
  Kei Moritsugu, Norifumi Yamamoto, Yasushige Yonezawa, Shin ichi Tate, Hiroshi Fujisaki
- Organizer
  第 58 回日本生物物理学会年会
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] Coupled Nose-Hoover方程式による温度―エネルギー空間上の高効率サンプリングの実現2020
- Author(s)
  福田育夫，森次圭，福西快文
- Organizer
  日本物理学会第75回年次大会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] 重み付きアンサンブル法を用いたタンパク質の構造変化とキネティックスの計算2019
- Author(s)
  藤崎弘士, 森次圭, 松永康佑
- Organizer
  日本物理学会
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] 重み付きアンサンブル法による生体分子の構造変化ダイナミクスの計算2019
- Author(s)
  藤崎弘士，森次圭，松永康佑
- Organizer
  第33回分子シミュレーション学会
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] 温度制御方程式系の合成とその応用可能性2019
- Author(s)
  福田育夫，森次圭，福西快文
- Organizer
  日本物理学会第74回年次大会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] A nonlinear ordinary differential equation with a fully statistical description for a physical system and an environment system2019
- Author(s)
  Ikuo Fukuda, Kei Moritsugu, Yoshifumi Fukunishi
- Organizer
  8th International Nonlinear Science Conference 2019
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] Weighted ensemble simulation of the cis-trans isomerization in Pin1 enyzme using the QM/MM method2019
- Author(s)
  N. Yamamoto, K. Moritsugu, Y. Yonezawa, S. Tate, H. Fujisaki
- Organizer
  日本生物物理学会
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] Multicopy/multiscale simulations and their applications using massive computing2018
- Author(s)
  Kei Moritsugu, Tohru Terada, Ryuji Ishida, Akinori Kidera
- Organizer
  第56回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] MSES 法によるタンパク質の網羅的構造探索2018
- Author(s)
  森次圭
- Organizer
  レア・イベントの計算科学第2回ワークショップ
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] A coupling of physical system and a temperature system: Coupled Nose-Hoover equations2018
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Organizer
  第56回日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] 大規模計算によるマルチコピーマルチスケールシミュレーションとその応用研究2018
- Author(s)
  森次圭
- Organizer
  第１回近畿大学生物理工学部HPCシンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] プロリン異性化酵素の重み付きアンサンブル法による計算とその加速2018
- Author(s)
  藤崎弘士，森次圭，米澤康滋，楯真一
- Organizer
  日本物理学会2018年秋季大会
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] Double density dynamics and coupled Nose-Hoover equations2018
- Author(s)
  Ikuo Fukuda and Kei Moritsugu
- Organizer
  The 2nd Global Conference on Applied Physics, Mathematics and Computing
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] 合成系密度力学の開発2018
- Author(s)
  福田育夫，森次圭
- Organizer
  日本物理学会
- Data Source
  KAKENHI-PROJECT-17K05143
[Presentation] Combining weighted ensemble method with Lyapunov weighted dynamics: Application to proteins2018
- Author(s)
  H. Fujisaki, K. Moritsugu, Y. Matsunaga, H. Suetani
- Organizer
  Biophysical Society Meeting 62nd Annual Meeting (San Francisco)
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] Weighted ensemble simulations of biomolecules2018
- Author(s)
  H. Fujisaki, K. Moritsugu, A. Mitsutake, Y. Matsunaga, H. Suetani
- Organizer
  11th European Conference on Mathematical and Theoretical Biology
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] 大規模シミュレーションによるグルコキナーゼ活性化機構の解析2018
- Author(s)
  森次圭、寺田透、木寺詔紀
- Organizer
  日本物理学会第73回年次大会
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] MULTISCALE ENHANCED SAMPLING FOR GLUCOKINASE2017
- Author(s)
  Kei Moritsugu, Tohru Terada and Akinori Kidera
- Organizer
  Conformational Ensembles from Experimental Data and Computer Simulations
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] PIN1 酵素における異性化反応への重み付きアンサンブル法の適用2017
- Author(s)
  藤崎弘士，森次圭，米澤康滋，楯真一
- Organizer
  分子シミュレーション討論会（金沢商工会議所）
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] プロテインキナーゼの立体構造データベース解析2017
- Author(s)
  森次圭、西野圭彦、木寺詔紀
- Organizer
  CBI学会2017年大会
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] 重み付きアンサンブル法を用いたタンパク質のパスサンプリング2017
- Author(s)
  藤崎弘士，森次圭，末谷大道
- Organizer
  日本物理学会秋季大会（岩手大学）
- Data Source
  KAKENHI-PROJECT-17KT0101
[Presentation] プロテインキナーゼの立体構造データベース解析2017
- Author(s)
  森次圭、西野圭彦、木寺詔紀
- Organizer
  第17回蛋白質科学会年会
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] MSES法によるEGFRキナーゼドメイン活性化の全原子構造解析2016
- Author(s)
  森次　圭、寺田　透、木寺　詔紀
- Organizer
  第54回日本生物物理学会年会
- Place of Presentation
  つくば国際会議場（茨城県つくば市）
- Year and Date
  2016-11-25
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] Energy landscape of protein-ligand interaction revealed by multiscale enhanced sampling2015
- Author(s)
  Kei Moritsugu
- Organizer
  Rare Event Sampling and Related Topics III
- Place of Presentation
  統計数理研究所
- Year and Date
  2015-11-12
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] Energy Landscape of Protein-protein and Protein-ligand Interactions Revealed by Multiscale Enhanced Sampling2015
- Author(s)
  Kei Moritsugu
- Organizer
  The 4th IGER International Symposium on Science of Molecular Assembly and Biomolecular Systems
- Place of Presentation
  名古屋大学
- Year and Date
  2015-08-31
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] MSES シミュレーションとその応用2015
- Author(s)
  森次圭
- Organizer
  計算統計物理学研究会第6回研究会
- Place of Presentation
  名古屋大学
- Year and Date
  2015-11-21
- Invited
- Data Source
  KAKENHI-PROJECT-15K18520
[Presentation] 新規全原子構造探索法（MSES）とその天然変性蛋白質への適用2013
- Author(s)
  森次　圭、寺田　透、木寺　詔紀
- Organizer
  第13回蛋白質科学会年会
- Place of Presentation
  鳥取
- Invited
- Data Source
  KAKENHI-PROJECT-25840060
[Presentation] Energy Landscape of All-atom Protein-protein Interactions Revealed by Multiscale Enhanced Sampling
- Author(s)
  Kei Moritsugu, Tohru Terada and Akinori Kidera
- Organizer
  NOSE30シンポジウム
- Place of Presentation
  慶応大学
- Year and Date
  2014-11-10 – 2014-11-11
- Data Source
  KAKENHI-PROJECT-25840060
[Presentation] Ligand binding process at atomistic resolution revealed by multiscale enhanced sampling
- Author(s)
  Kei Moritsugu, Tohru Terada and Akinori Kidera
- Organizer
  第52回日本生物物理学会年会
- Place of Presentation
  札幌コンベンションセンター
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-25840060

1. Fukuda Ikuo (40643185)

# of Collaborated Projects: 4 results

# of Collaborated Products: 16 results
2. Fujisaki Hiroshi (60573243)

# of Collaborated Projects: 2 results

# of Collaborated Products: 21 results
3. NAKAMURA Haruki (80134485)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 楯真一 (20216998)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
5. 山本典史 (30452163)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
6. 小田切健太 (20552425)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. 末谷大道 (40507167)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
8. Matsunaga Yasuhiro

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
9. HIGO Junichi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
10. 木寺詔記

# of Collaborated Projects: 0 results

# of Collaborated Products: 4 results
11. 志賀基之

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
12. 末武勲

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
13. 川上徹

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

MORITSUGU Kei 森次 圭

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Computer simulations of actin structural change to reveal the origin of irreversible actin polymerizationPrincipal Investigator

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環境パラメタを分割変数型にした動力学と環境情報入力を最適化した分子相互作用計算

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Machine learning of high-dimensional life dynamics time series for reduction to low-dimensional systems and its application to controlling problems

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Uncovering structural origin relating to non-Markov protein dynamicsPrincipal Investigator

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A molecular dynamics method incorporating deeply interconnected parameter-varied dynamics and charge-distribution-dependent potential functions

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Realization of variable molecular dynamics simulations by generalized cutoff method and double density dynamics

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Searching the bottleneck of enzymatic reactions: Reaction path sampling calculation accompanied with experiment

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Multiscale enhanced sampling for ligand bindingPrincipal Investigator

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All-atom conformational sampling of protein-protein interactionPrincipal Investigator

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Development of fundamental methods for fast, accurate, and stable simulation of molecular dynamics

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MSES法によるタンパク質相互作用の全原子構造サンプリングPrincipal Investigator

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MSES法による天然変性タンパク質の全原子構造サンプリングPrincipal Investigator

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[Journal Article] A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems.2023

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MORITSUGU Kei 森次圭