Updated on 2024/04/17
Graduate School of Science Department of Biological Chemistry
Professor 2022.04 - Now
School of Science Department of Biological Chemistry
Professor 2022.04 - Now
理学博士 （ Kyoto University ）
Life Science / Biophysics
bioinformatics
structural modeling
computer science
chemical biology
biomolecules
molecular simulation
Biophysical Society
2009.10 - Now Overseas
Biosupercomputing Research Community
2009.07 - Now Domestic
Protein Society of Japan
2003.06 - Now Domestic
Biophysical Society of Japan
1999.10 - Now Domestic
分野別専門委員 日本生物物理学会
2019.01 - 2019.12
理化学研究所情報基盤センター Cutting Edge Award
2011.02
“Methods of Molecular Simulation 2009” ポスター賞
2009.12
横浜市立大学大学院 生命医科学研究科 客員教授
2022.04 - Now
埼玉大学 工学部情報工学科 非常勤講師
2021.04 - Now
横浜市立大学大学院 生命医科学研究科 特任准教授
2013.04 - 2022.03
独立行政法人理化学研究所 情報基盤センター 客員研究員
2013.04 - 2020.03
独立行政法人理化学研究所 次世代計算科学研究開発プログラム 研究員
2007.11 - 2013.03
オークリッジ国立研究所(アメリカ) 分子生物物理センター 博士研究員
2007.03 - 2007.10
日本学術振興会 特別研究員（博士）
2004.04 - 2005.09
ハイデルベルク大学（ドイツ） 計算機科学センター （IWR） 博士研究員
2003.10 - 2007.03
横浜市立大学大学院 総合理学研究科 博士研究員
2003.04 - 2003.09
京都大学 理学部 ティーチングアシスタント
1999.04 - 2000.03
Kyoto University The second semester of doctoral program Graduated/Completed
2000.04 - 2003.03
Kyoto University Master's Course Graduated/Completed
1998.04 - 2000.03
Kyoto University Bachelor's Course Graduated/Completed
1994.04 - 1998.03
A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System Reviewed
Ikuo Fukuda, Kei Moritsugu, Junichi Higo, Yoshifumi Fukunishi
Journal of Chemical Physics 159 234116 2023.12
Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease.
Moritsugu K, Ekimoto T, Ikeguchi M, Kidera A
Journal of chemical information and modeling 63 ( 1 ) 240 - 250 2023.01（ ISSN:1549-9596 ）
Functional dynamics of SARS-CoV-2 3C-like protease as a member of clan PA Reviewed
Kidera, Akinori and Moritsugu, Kei and Ekimoto, Toru and Ikeguchi, Mitsunori
Biophysical Reviews 2022.12
Structures and mechanisms of actin ATP hydrolysis Reviewed
Kanematsu, Yusuke and Narita, Akihiro and Oda, Toshiro and Koike, Ryotaro and Ota, Motonori and Takano, Yu and Moritsugu, Kei and Fujiwara, Ikuko and Tanaka, Kotaro and Komatsu, Hideyuki and others
Proceedings of the National Academy of Sciences 119 ( 43 ) e21226 - 41119 2022
Allosteric Regulation of 3CL Protease of SARS-CoV-2 and SARS-CoV Observed in the Crystal Structure Ensemble.
Kidera A, Moritsugu K, Ekimoto T, Ikeguchi M
Journal of molecular biology 433 ( 24 ) 167324 2021.12（ ISSN:0022-2836 ）
Molecular basis of ubiquitin-specific protease 8 autoinhibition by the WW-like domain.
Kakihara K, Asamizu K, Moritsugu K, Kubo M, Kitaguchi T, Endo A, Kidera A, Ikeguchi M, Kato A, Komada M, Fukushima T
Communications biology 4 ( 1 ) 1272 2021.11
How Can We Describe the Conformational Change of Proteins?―Advances in Path Sampling Techniques for Biomolecules
Matsunaga Yasuhiro, Moritsugu Kei, Fujisaki Hiroshi
Butsuri 76 ( 11 ) 714 - 722 2021.11（ ISSN:00290181 ）
Multiscale Enhanced Sampling Using Machine Learning.
Moritsugu K
Life (Basel, Switzerland) 11 ( 10 ) 2021.10
Flexibility and Cell Permeability of Cyclic Ras-Inhibitor Peptides Revealed by the Coupled Nosé-Hoover Equation.
Moritsugu K, Takeuchi K, Kamiya N, Higo J, Yasumatsu I, Fukunishi Y, Fukuda I
Journal of chemical information and modeling 61 ( 4 ) 1921 - 1930 2021.04（ ISSN:1549-9596 ）
Path Ensembles for Pin1-Catalyzed Cis-Trans Isomerization of a Substrate Calculated by Weighted Ensemble Simulations.
Moritsugu K, Yamamoto N, Yonezawa Y, Tate SI, Fujisaki H
Journal of chemical theory and computation 17 ( 4 ) 2522 - 2529 2021.04（ ISSN:1549-9618 ）
On Ergodicity for Multidimensional Harmonic Oscillator Systems with Nosé – Hoover-type Thermostat
Fukuda I.
Regular and Chaotic Dynamics 26 ( 2 ) 183 - 204 2021.03（ ISSN:15603547 ）
Analysis of multiple data sequences with different distributions: defining common principal component axes by ergodic sequence generation and multiple reweighting composition Reviewed
Fukuda, Ikuo and Moritsugu, Kei
IOP SciNotes 2 ( 3 ) 035201 - 035201 2021
Fukuda I.
Journal of Physics A: Mathematical and Theoretical 53 ( 37 ) 2020.09（ ISSN:17518113 ）
Inter-lobe Motions Allosterically Regulate the Structure and Function of EGFR Kinase.
Moritsugu K, Nishino Y, Kidera A
Journal of molecular biology 432 ( 16 ) 4561 - 4575 2020.07（ ISSN:0022-2836 ）
Allosteric response to ligand binding: Molecular dynamics study of the N-terminal domains in IP3 receptor.
Moritsugu K, Ito T, Kidera A
Biophysics and physicobiology 16 232 - 239 2019
Dynamic recognition and linkage specificity in K63 di-ubiquitin and TAB2 NZF domain complex.
Moritsugu K, Nishi H, Inariyama K, Kobayashi M, Kidera A
Scientific reports 8 ( 1 ) 16478 2018.11
Exploring Configuration Space and Path Space of Biomolecules Using Enhanced Sampling Techniques-Searching for Mechanism and Kinetics of Biomolecular Functions.
Fujisaki H, Moritsugu K, Matsunaga Y
International journal of molecular sciences 19 ( 10 ) 2018.10
Conformational change of a biomolecule studied by the weighted ensemble method: Use of the diffusion map method to extract reaction coordinates.
Fujisaki H, Moritsugu K, Mitsutake A, Suetani H
The Journal of chemical physics 149 ( 13 ) 134112 2018.10（ ISSN:0021-9606 ）
Multiscale enhanced sampling of glucokinase: Regulation of the enzymatic reaction via a large scale domain motion.
Moritsugu K, Terada T, Kokubo H, Endo S, Tanaka T, Kidera A
The Journal of chemical physics 149 ( 7 ) 072314 2018.08（ ISSN:0021-9606 ）
Energetics and conformational pathways of functional rotation in the multidrug transporter AcrB.
Matsunaga Y, Yamane T, Terada T, Moritsugu K, Fujisaki H, Murakami S, Ikeguchi M, Kidera A
eLife 7 2018.03
Structure of the Dnmt1 Reader Module Complexed with a Unique Two-Mono-Ubiquitin Mark on Histone H3 Reveals the Basis for DNA Methylation Maintenance.
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
Molecular cell 68 ( 2 ) 350 - 360.e7 2017.10（ ISSN:1097-2765 ）
Free-Energy Landscape of Protein-Ligand Interactions Coupled with Protein Structural Changes.
Moritsugu K, Terada T, Kidera A
The journal of physical chemistry. B 121 ( 4 ) 731 - 740 2017.02（ ISSN:1520-6106 ）
Extended string-like binding of the phosphorylated HP1α N-terminal tail to the lysine 9-methylated histone H3 tail.
Shimojo H, Kawaguchi A, Oda T, Hashiguchi N, Omori S, Moritsugu K, Kidera A, Hiragami-Hamada K, Nakayama J, Sato M, Nishimura Y
Scientific reports 6 22527 2016.03
Coupled Nosé-Hoover equations of motion to implement a fluctuating heat-bath temperature.
Fukuda I, Moritsugu K
Physical review. E 93 ( 3 ) 033306 2016.03（ ISSN:2470-0045 ）
Multiscale enhanced sampling for protein systems: An extension via adiabatic separation Reviewed
Moritsugu, Kei and Terada, Tohru and Kidera, Akinori
Chemical Physics Letters 661 279 - 279 2016
Coupled Nosé-Hoover equations of motions without time scaling Reviewed
Fukuda, Ikuo and Moritsugu, Kei
Journal of Physics A: Mathematical and Theoretical 50 ( 1 ) 015002 - 015002 2016
Extended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A Review.
Fujisaki H, Moritsugu K, Matsunaga Y, Morishita T, Maragliano L
Frontiers in bioengineering and biotechnology 3 125 2015
Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation.
Moritsugu K, Koike R, Yamada K, Kato H, Kidera A
PloS one 10 ( 7 ) e0131583 2015
Energy landscape of all-atom protein-protein interactions revealed by multiscale enhanced sampling.
Moritsugu K, Terada T, Kidera A
PLoS computational biology 10 ( 10 ) e1003901 2014.10（ ISSN:1553-734X ）
Solvent friction effects propagate over the entire protein molecule through low-frequency collective modes.
Moritsugu K, Kidera A, Smith JC
The journal of physical chemistry. B 118 ( 29 ) 8559 - 65 2014.07（ ISSN:1520-6106 ）
Multiscale enhanced sampling driven by multiple coarse-grained models Reviewed
Moritsugu, Kei and Terada, Tohru and Kidera, Akinori
Chemical Physics Letters 616 20 - 20 2014
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 Reviewed
森次圭
アンサンブル 16 ( 4 ) 227 - 227 2014
Multiscale enhanced path sampling based on the Onsager-Machlup action: application to a model polymer.
Fujisaki H, Shiga M, Moritsugu K, Kidera A
The Journal of chemical physics 139 ( 5 ) 054117 2013.08（ ISSN:0021-9606 ）
REACH coarse-grained simulation of a cellulose fiber.
Glass DC, Moritsugu K, Cheng X, Smith JC
Biomacromolecules 13 ( 9 ) 2634 - 44 2012.09（ ISSN:1525-7797 ）
Disorder-to-order transition of an intrinsically disordered region of sortase revealed by multiscale enhanced sampling.
Moritsugu K, Terada T, Kidera A
Journal of the American Chemical Society 134 ( 16 ) 7094 - 101 2012.04（ ISSN:0002-7863 ）
粗視化モデルを用いたマルチスケールシミュレーションシステムの構築 Reviewed
森次圭
生物物理 52 ( 1 ) 026 - 026 2012
Minimum free energy path of ligand-induced transition in adenylate kinase.
Matsunaga Y, Fujisaki H, Terada T, Furuta T, Moritsugu K, Kidera A
PLoS computational biology 8 ( 6 ) e1002555 2012（ ISSN:1553-734X ）
Scalable free energy calculation of proteins via multiscale essential sampling.
Moritsugu K, Terada T, Kidera A
The Journal of chemical physics 133 ( 22 ) 224105 2010.12（ ISSN:0021-9606 ）
Theory and normal-mode analysis of change in protein vibrational dynamics on ligand binding.
Moritsugu K, Njunda BM, Smith JC
The journal of physical chemistry. B 114 ( 3 ) 1479 - 85 2010.01（ ISSN:1520-6106 ）
REACH coarse-grained normal mode analysis of protein dimer interaction dynamics.
Moritsugu K, Kurkal-Siebert V, Smith JC
Biophysical journal 97 ( 4 ) 1158 - 67 2009.08（ ISSN:0006-3495 ）
REACH: A program for coarse-grained biomolecular simulation Reviewed
Moritsugu, Kei and Smith, Jeremy C
Computer Physics Communications 180 ( 7 ) 1188 - 1188 2009
REACH coarse-grained biomolecular simulation: transferability between different protein structural classes.
Moritsugu K, Smith JC
Biophysical journal 95 ( 4 ) 1639 - 48 2008.08（ ISSN:0006-3495 ）
Coarse-grained biomolecular simulation with REACH: realistic extension algorithm via covariance Hessian.
Moritsugu K, Smith JC
Biophysical journal 93 ( 10 ) 3460 - 9 2007.11（ ISSN:0006-3495 ）
Temperature-dependent protein dynamics: a simulation-based probabilistic diffusion-vibration Langevin description.
Moritsugu K, Smith JC
The journal of physical chemistry. B 110 ( 11 ) 5807 - 16 2006.03（ ISSN:1520-6106 ）
Langevin model of the temperature and hydration dependence of protein vibrational dynamics.
Moritsugu K, Smith JC
The journal of physical chemistry. B 109 ( 24 ) 12182 - 94 2005.06（ ISSN:1520-6106 ）
Protein motions represented in moving normal mode coordinates Reviewed
Moritsugu, Kei and Kidera, Akinori
The Journal of Physical Chemistry B 108 ( 12 ) 3890 - 3890 2004
Temperature dependence of vibrational energy transfer in a protein molecule Reviewed
Moritsugu, Kei and Miyashita, Osamu and Kidera, Akinori
The Journal of Physical Chemistry B 107 ( 14 ) 3309 - 3309 2003
Vibrational energy transfer in a protein molecule.
Moritsugu K, Miyashita O, Kidera A
Physical review letters 85 ( 18 ) 3970 - 3 2000.10（ ISSN:0031-9007 ）
Molecular Dynamics Simulation of Proteins: Two Models of Anharmonic Dynamics Reviewed
Akinori Kidera, Kei Moristugu, Yasuhiro Matsunaga and Hiroshi Fujisaki（ Chapter 5, p107-127）
CRC Press, Proteins: Energy, Heat and Signal Flow 2009
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 Invited Domestic conference
森次 圭
スーパーコンピュータワークショップ2023 2024.01
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 Invited Domestic conference
森次 圭
第3 回 構造基盤創薬化学研究会 2024.01
重み付きアンサンブル法と生体分子への応用 Domestic conference
森次 圭
第3回生体分子シミュレーション・モデリング研究会 2022.10
VAE-driven multiscale enhanced sampling Domestic conference
Kei Moritsugu
日本生物物理学会第59回年会 2021.11
Enhanced sampling methods targeting at large proteins Invited Domestic conference
Kei Moritsugu
Enhanced sampling methods targeting at large proteins 2021.11
Enhanced conformational sampling of cyclic peptide Cyclorasin by coupled Nosé-Hoover equation Domestic conference
森次 圭
CBI学会2020年大会 2020.10
Motion Treeを用いた結晶構造・分子シミュレーション構造の解析 Invited Domestic conference
森次 圭
東京大学2020年度BINDSユニット連携講習会 2020.08
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 Domestic conference
森次 圭, 山本 典史, 米澤 康滋, 楯 真一, 藤崎 弘士
日本物理学会第75回年次大会 2020.03
Inter-lobe motion of EGFR kinase: Determinants of structural variation in the crystal structures Domestic conference
木寺 詔紀, 森次 圭, 西野 圭彦
CBI学会2019年大会 2019.10
MSES 法によるタンパク質の網羅的構造探索 Invited Domestic conference
森次 圭
レア・イベントの計算科学 第2回ワークショップ 2018.12
Multicopy/multiscale simulations and their applications using massive computing Invited Domestic conference
Kei Moritsugu
第55回生物物理学会年会 2018.09
Multiscale enhanced sampling of glucokinase: Regulation of the enzymatic reaction via a large scale domain motion Invited International conference
Kei Moritsugu
From Computational Biophysics to Systems Biology (CBSB 2018) 2018.05
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 Domestic conference
森次 圭、寺田 透、木寺 詔紀
日本物理学会第73回年次大会 2018.03
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 Invited Domestic conference
森次 圭
第１回近畿大学生物理工学部HPCシンポジウム 2018.03
様々なリンケージを持つポリユビキチン鎖の全原子構造探索 Domestic conference
森次 圭、清水 誠教、木寺 詔紀
日本物理学会第71回年次大会 2016.03
Energy landscape of protein-ligand interaction revealed by multiscale enhanced sampling Invited International conference
Kei Moritsugu
Rare Event Sampling and Related Topics III 2015.11
MSES シミュレーションとその応用 Invited Domestic conference
森次 圭
計算統計物理学研究会第6回研究会 2015.11
Energy Landscape of Protein-protein and Protein-ligand Interactions Revealed by Multiscale Enhanced Sampling Invited International conference
Kei Moritsugu
The 4th IGER International Symposium on Science of Molecular Assembly and Biomolecular Systems 2015.10
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 Invited Domestic conference
森次 圭、寺田 透、木寺 詔紀
第13回蛋白質科学会年会 2013.06
Molecular mechanism of allosteric regulation of an intrinsically disordered protein, sortase, revealed by comprehensive all-atom conformational sampling simulations Invited International conference
Kei Moritsugu, Tohru Terada and Akinori Kidera
Conference on Computational Physics (CCP) 2011 2011.10
マルチスケール・マルチコピーシミュレーション（MSES法）による天然変性タンパク質sortaseの構造サンプリング Invited Domestic conference
森次 圭、木寺 詔紀
日本物理学会2011年秋季大会 2011.09
Multiscale enhanced sampling simulation for protein-protein interaction Domestic conference
Kei Moritsugu, Tohru Terada and Akinori Kidera
日本生物物理学会第49回年会 2011.09
MSESシミュレーションによるSortase A 不規則領域の構造空間探索 Domestic conference
森次 圭
次世代生命体統合PJ 分子スケール研究会 2010前期 2010.08
MM-CGシミュレーション Invited Domestic conference
森次 圭、木寺 詔紀
生研セミナー：「ペタフロップスコンピューティングに向けた生体高分子シミュレーションの最前線」 2009.08
Coarse graining methodology for the multiscale simulation of complex biological systems Invited International conference
Kei Moritsugu
Young Investigators Symposium on High Performance Computing 2008.10
Langevin Model of Protein Dynamics Invited International conference
Kei Moritsugu and Jeremy C. Smith
Workshop on Computer Simulations of Soft Matter and Biosystems 2007.03
Temperature Dependent Protein Dynamics: A Simulation-Based Probabilistic Diffusion-Vibration Langevin Description International conference
Kei Moritsugu and Jeremy C. Smith
EMBIO meeting Vienna 2006.05
Langevin Model of Protein Dynamics International conference
Kei Moritsugu and Jeremy C. Smith
Methods of Molecular Simulations 2005 2005.07
Langevin Model of Protein Dynamics International conference
Kei Moritsugu and Jeremy C. Smith
Computer Simulation and Theory of Macromolecules 2005 2005.04
動的な座標系として表現される蛋白質のダイナミクス Invited Domestic conference
森次 圭、木寺 詔紀
生理学研究所研究会｢生体分子のダイナミクス及びプリオン機構｣ 2003.03
動的な座標系として表現される蛋白質のダイナミクス Domestic conference
森次 圭、木寺 詔紀
日本生物物理学会第40回年会 2002.11
蛋白質分子内の振動エネルギー移動―低振動モードへの拡張 Domestic conference
森次 圭、宮下 治、木寺 詔紀
日本生物物理学会第38回年会 2000.09
ミオグロビンの振動エネルギー緩和の分子動力学シミュレーション Domestic conference
森次 圭、宮下 治、木寺 詔紀
第13回分子シミュレーション討論会 1999.12
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
Grant-in-Aid for Scientific Research(C) 2023.04
計算手法を駆使しアクチン構造変化が関わるフィラメント形成の不可逆性を明らかにする
Grant-in-Aid for Scientific Research(C) 2023.04
高次元生命ダイナミクス時系列の機械学習による低次元系への縮約と制御への応用
Grant-in-Aid for Scientific Research(C) 2022.04
タンパク質ダイナミクスの非マルコフ性: 状態遷移の履歴に関わる構造起源を探る
Grant-in-Aid for Scientific Research(C) 2020.04
深層パラメタ変動ダイナミクスと電荷分布依存ポテンシャル関数を用いた分子動力学法
Grant-in-Aid for Scientific Research(C) 2020.04
酵素反応のボトルネックを探る：反応経路サンプリングによる 計算と実験による検証
Grant-in-Aid for Scientific Research(C) 2017.04
一般化カットオフ法と合成系密度力学による多様な分子動力学 シミュレーションの実現
Grant-in-Aid for Scientific Research(C) 2017.04
全原子構造探索によるリガンド結合過程の解析
Grant-in-Aid for Young Scientists(B) 2015.04
全原子構造探索によるタンパク質相互作用過程の解析
Grant-in-Aid for Young Scientists(B) 2013.04
生体分子のレアイベントサンプリング手法の開発と計算創薬への応用
住友財団 基礎科学研究助成 2019.11