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

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 ） （ eISSN:24238872 ）

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

Temperature-energy-space sampling molecular dynamics: Deterministic and single-replica method utilizing continuous temperature system

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 ）

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 

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 

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

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

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

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

生物化学特別研究2A

2024   Intensive lecture   Graduate school

生物化学特別研究1A

2024   Intensive lecture   Graduate school

生物化学特別演習2A

2024   Intensive lecture   Graduate school

生物化学特別演習1A

2024   Intensive lecture   Graduate school

生物化学への招待

2024   Weekly class   Graduate school

生物化学特別研究5A

2024   Intensive lecture   Graduate school

生物化学特別研究4A

2024   Intensive lecture   Graduate school

生物化学特別研究3A

2024   Intensive lecture   Graduate school

生物化学特別演習5A

2024   Intensive lecture   Graduate school

生物化学特別演習4A

2024   Intensive lecture   Graduate school

生物化学特別演習3A

2024   Intensive lecture   Graduate school

タンパク質化学

2024   Intensive lecture   Undergraduate