MITSUTAKE Ayori 光武亜代理

… Alternative Names

光武亜代理ミツタケアヨリ

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Researcher Number	00338253
Other IDs	https://orcid.org/0000-0002-4194-7255
Affiliation (Current)	2024: 明治大学, 理工学部, 専任准教授
Affiliation (based on the past Project Information) *help	2020 – 2024: 明治大学, 理工学部, 専任准教授 2012 – 2014: 慶應義塾大学, 理工学部, 講師 2010 – 2011: 慶応義塾大学, 理工学部, 助教 2007: 慶應義塾大学, 理工学部, 助教 2002 – 2005: 慶應義塾大学, 理工学部, 助手
Review Section/Research Field	Principal Investigator Biological Sciences / Basic Section 43040:Biophysics-related / Complex systems / Science and Engineering / 素粒子・核・宇宙線 Except Principal Investigator Science and Engineering / Science and Engineering
Keywords	Principal Investigator RISM理論 / 拡張アンサンブル法 / シミュレーション / 構造予測 / タンパク質のフォールディング / 水和 / シミュレーティッド・テンパリング法 / レプリカ交換法 / 膜蛋白質 / 計算化学 … More / 分子シミュレーション / 生物物理学 / タンパク質 / モンテカルロ法 / ペプチド / 環状ペプチド / 3D-RISM / 蛋白質 / 化学物理 / 溶媒効果 / 計算物理学 / 生体高分子 / 解析手法 / ダイナミクス / GPCR / 膜タンパク質 / 分子動力学 / 液体論 / シミュレーティッド・テンパリング / レプリカ交換 / タンパク質のフォールデング / 分子動力学法 … More Except Principal Investigator 蛋白質 / 生物物理 / 分子シミュレーション / 電子状態計算 / 計算物理 / 分子科学 / 溶媒効果 / 解析手法 / シミュレーション / 高分子 Less

The mechanism of orexin receptors using molecular dynamics simulationsPrincipal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2022 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Meiji University
Estimation of stability and functional changes due to amino acid substitution using molecular simulationsPrincipal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 43040:Biophysics-related
- Research Institution
  Meiji University
Exploration of reactions and structural space in multi-degree-of-freedom and large-scale systems
- Principal Investigator
  
  YAMATO Takahisa
- Project Period (FY)
  2010 – 2014
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
拡張アンサンブル法による生体高分子系のシミュレーション
- Principal Investigator
  
  高野宏
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Keio University
RISM理論により溶媒効果を取り入れた第一原理からのタンパク質の立体構造予測Principal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2004
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Biological Sciences
- Research Institution
  Keio University
拡張アンサンブル法によるタンパク質系のフォールディングシミュレーションPrincipal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2004 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Keio University
RISM理論により溶媒効果を取り入れた第一原理からのタンパク質の立体構造予測Principal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2003
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Biological Sciences
- Research Institution
  Keio University
拡張アンサンブルシミュレーションを用いた小タンパク質の巻き戻り問題の研究Principal Investigator
- Principal Investigator
  
  光武亜代理
- Project Period (FY)
  2002 – 2004
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  素粒子・核・宇宙線
- Research Institution
  Keio University

[Book] “Effective sampling algorithms and analysis method for biomolecular simulations”, AIP Conf. Proc. Vol. 1518: 4th Int. Symp. Slow Dynamics in Complex Systems, edited by M. Tokuyama and I. Oppenheim, pp. 598-601.2013
- Author(s)
  A. Mitsutake
- Total Pages
  826
- Publisher
  American Institute of Physics, Melville
- Data Source
  KAKENHI-PLANNED-22104009
[Book] “Enhanced sampling algorithms’”, Biomolecular Simulations: Methods and Protocols, edited by L.Monticelli and E.Salonen, pp. 153-195.2012
- Author(s)
  A. Mitsutake, Y. Mori, and Y. Okamoto
- Total Pages
  702
- Publisher
  Humana Press, New York
- Data Source
  KAKENHI-PLANNED-22104009
[Book] Enhanced sampling algorithms, in biomolecular simulations : methods and protocols(edited by L.Monticelli and E.Salonen)
- Author(s)
  A.Mitsutake, Y.Mori, Y.Okamoto
- Publisher
  Humana Press, Berlin(in press)
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Analysis of Protein Folding Simulation with Moving Root Mean Square Deviation2023
- Author(s)
  Y. Maruyama, R. Igarashi, Y. Ushiku, A. Mitsutake
- Journal Title
  
  J. Chem. Inf. Model.
  
  Volume: 63 Issue: 5 Pages: 1529-1541
- DOI
  10.1021/acs.jcim.2c01444
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-22H04756, KAKENHI-PROJECT-23K20301
[Journal Article] Computational Analysis of the SARS-CoV-2 RBD?ACE2-Binding Process Based on MD and the 3D-RISM Theory2022
- Author(s)
  Yoshida Norio、Maruyama Yutaka、Mitsutake Ayori、Kuroda Akiyoshi、Fujiki Ryo、Kanemaru Kodai、Okamoto Daisuke、Kobryn Alexander E.、Gusarov Sergey、Nakano Haruyuki
- Journal Title
  
  Journal of Chemical Information and Modeling
  
  Volume: 62 Issue: 11 Pages: 2889-2898
- DOI
  10.1021/acs.jcim.2c00192
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04980, KAKENHI-PUBLICLY-22H04756, KAKENHI-PROJECT-23K20301
[Journal Article] Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach2022
- Author(s)
  Yutaka Maruyama and Ayori Mitsutake
- Journal Title
  
  J
  
  Volume: J Issue: 1 Pages: 114-125
- DOI
  10.3390/j5010009
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23K20301
[Journal Article] Characteristic structural difference between inactive and active states of orexin 2 receptor determined using molecular dynamics simulations2022
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Journal Title
  
  Biophysical Reviews
  
  Volume: 14 Issue: 1 Pages: 221-231
- DOI
  10.1007/s12551-021-00862-1
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K20301
[Journal Article] Universal Relation between Instantaneous Diffusivity and Radius of Gyration of Proteins in Aqueous Solution2021
- Author(s)
  Yamamoto Eiji、Akimoto Takuma、Mitsutake Ayori、Metzler Ralf
- Journal Title
  
  Physical Review Letters
  
  Volume: 126 Issue: 12 Pages: 128101-128101
- DOI
  10.1103/physrevlett.126.128101
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K03468, KAKENHI-PROJECT-23K20301
[Journal Article] 蛋白質系の分子シミュレーションデータの解析手法の開発2021
- Author(s)
  光武亜代理
- Journal Title
  
  日本シミュレーション学会会誌「シミュレーション」
  
  Volume: 40 Pages: 1-3
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K20301
[Journal Article] Molecular Dynamics Simulations for the Determination of the Characteristic Structural Differences between Inactive and Active States of Wild Type and Mutants of the Orexin2 Receptor2021
- Author(s)
  Shun Yokoi, Ayori Mitsutake
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 125 Issue: 17 Pages: 4286-4298
- DOI
  10.1021/acs.jpcb.0c10985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K20301
[Journal Article] Mutation-induced change in chignolin stability from pi-turn to alpha-turn2020
- Author(s)
  Yutaka Maruyama, Shunpei Koroku, Misaki Imai, Koh Takeuchi, Ayori Mitsutake
- Journal Title
  
  RSC Advances
  
  Volume: 10 Issue: 38 Pages: 22797-22808
- DOI
  10.1039/d0ra01148g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K20301
[Journal Article] A solvation-free-energy functional: A reference modified density functional formulation2015
- Author(s)
  T. Sumi, A. Mitsutake, and Y. Maruyama
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 印刷中
- NAID
  120006733912
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] 生体系のシミュレーションのサンプリング手法及び解析方法の開発2015
- Author(s)
  光武亜代理
- Journal Title
  
  日本物理学会誌
  
  Volume: 70 Pages: 194-194
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice2014
- Author(s)
  T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X.C. Zeng
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 140 Issue: 18 Pages: 184507-184507
- DOI
  10.1063/1.4874696
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-22104009, KAKENHI-PROJECT-24360084, KAKENHI-PROJECT-25889054
[Journal Article] 学術賞受賞寄稿「多次元焼き戻し法の開発及び緩和モード解析とWHAM法の一般化による構造解析法の開発」2014
- Author(s)
  光武亜代理
- 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: 1-6
- NAID
  40019989585
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores2013
- Author(s)
  (2) T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X.C. Zeng
- Journal Title
  
  J. Chem. Theo. Compt.
  
  Volume: 9 Issue: 8 Pages: 3299-3310
- DOI
  10.1021/ct400221h
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009, KAKENHI-PROJECT-24360084
[Journal Article] Principal component relaxation mode analysis of an all-atom molecular dynamics simulation of Human Lysozyme2012
- Author(s)
  T. Nagai, A. Mitsutake, and H. Takano
- Journal Title
  
  J. Phys. Soc. Jpn
  
  Volume: 82 Issue: 2 Pages: 023803-023803
- DOI
  10.7566/jpsj.82.023803
- NAID
  210000132401
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Multibaric-Multithermal Ensemble Study of Liquid-Solid Phase Transition in Lennard-Jones Particles2012
- Author(s)
  T. Kaneko, A. Mitsutake and K. Yasuoka
- Journal Title
  
  Journal of the Physical Society of Japan
  
  Volume: 81 Issue: Suppl.A Pages: SA014-SA014
- DOI
  10.1143/jpsjs.81sa.sa014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J02003, KAKENHI-PLANNED-22104009
[Journal Article] Multicanonical molecular dynamics simulation study of thc liquid-solid and solid-solid transitions in Lennard-Jones clusters2011
- Author(s)
  T.Kaneko, K.Yasuoka, A.Mitsutake, X.C.Zeng
- Journal Title
  
  Proc.of the 8^<th> ASME/JSME Thermal Engineering Joint Conference, T30089 (Hawai, March, 2011)
  
  Volume: (印刷中)
- DOI
  10.1115/ajtec2011-44457
- Year and Date
  2011-01-01
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Size-Dependent Phase Changes in Water Clusters2011
- Author(s)
  T.Kaneko, T.Akimoto, K.Yasuoka, A.Mitsutake, X.C.Zeng
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 7 Issue: 10 Pages: 3083-3087
- DOI
  10.1021/ct200458m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J02003, KAKENHI-PLANNED-22104009
[Journal Article] Relaxation mode analysis of a peptide system : comparison with principal component analysis2011
- Author(s)
  A.Mitsutake, H.Iijima, H.Takano
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 135 Issue: 16
- DOI
  10.1063/1.3652959
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] 多変数拡張アンサンブル法2010
- Author(s)
  光武亜代理
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」
  
  Volume: 12 Pages: 29-35
- NAID
  130004566664
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Multi dimensional multicanonical algorithm, simulated tempering, replica-exchange method, and all that2010
- Author(s)
  光武亜代理
- Journal Title
  
  Physics Procedia
  
  Volume: 4 Pages: 89-105
- NAID
  120006545938
- Data Source
  KAKENHI-PLANNED-22104009
[Journal Article] Combination of Generalized-ensemble Algorithms and ReferenceInteraction Site Model Theory2007
- Author(s)
  A. Mitsutake, M. Kinoshita, F. Hirata, and Y. Okamoto
- Journal Title
  
  Condensed Matter Physics 10
  
  Pages: 495-508
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18031032
[Journal Article] Generalized-ensemble simulations of biomoleculer system2005
- Author(s)
  A.Mitsutake
- Journal Title
  
  Biophysical J., 88(1)
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] 拡張アンサンブル入門IV2005
- Author(s)
  光武亜代理
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」 8(1)(掲載予定)
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] 拡張アンサンブル入門II2005
- Author(s)
  光武亜代理
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」 7(3)
  
  Pages: 2-10
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] 拡張アンサンブル入門III2005
- Author(s)
  光武亜代理
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」 7(4)
  
  Pages: 25-32
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] 拡張アンサンブル入門I2005
- Author(s)
  光武亜代理
- Journal Title
  
  分子シミュレーション研究会会誌「アンサンブル」 7(2)
  
  Pages: 11-17
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution2004
- Author(s)
  A.Mitsutake, M.Kinoshita, Y.Okamoto, F.Hirata
- Journal Title
  
  Journal of Physical Chemistry B 108
  
  Pages: 19002-19012
- Data Source
  KAKENHI-PROJECT-14740170
[Journal Article] Replica-Exchange Extensions of Simulated Tempering Method2004
- Author(s)
  A.Mitsutake, Y.Okamoto
- Journal Title
  
  Journal of Chemical Physics 121
  
  Pages: 2491-2504
- NAID
  120006545075
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] Replica-Exchange Extensions of Simulated Tempering Method2004
- Author(s)
  A.Mitsutake, Y.Okamoto
- Journal Title
  
  Journal of Chemical Physics 121
  
  Pages: 2491-2504
- NAID
  120006545075
- Data Source
  KAKENHI-PROJECT-14740170
[Journal Article] Combination of the Replica-Exchange Monte Carlo Method and the Reference Interaction Site Model Theory for Simulating a Peptide Molecule in Aqueous Solution2004
- Author(s)
  A.Mitsutake, M.Kinoshita, Y.Okamoto, F.Hirata
- Journal Title
  
  Journal of Physical Chemistry B 108
  
  Pages: 19002-19012
- Data Source
  KAKENHI-PROJECT-16041239
[Journal Article] Multibaric-multithermal ensemble study of liquid-solicT phase transition in Lennard-Jones particles
- Author(s)
  T.Kaneko, A.Mitsutake, K.Yasuoka
- Journal Title
  
  J.Phys.Soc.Japan
  
  Volume: (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Dynamics of the Complex for Orexin 2 Receptor and G protein using Molecular Dynamics Simulations2022
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  The 36th Anniversary Symposium of the Protein Society
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamics of the Complex for Orexin 2 Receptor and G protein using Molecular Dynamics Simulations2022
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  The 36th Anniversary Symposium of the Protein Society
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] On docking in complex structure prediction using AlphaFold22022
- Author(s)
  長尾悠大, 光武亜代理
- Organizer
  日本蛋白質科学会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Molecular Dynamics Simulations for Determination of the Characteristic Structural Differences between Inactive and Active States of Wild-type and Mutants of the Orexin 2 Receptor2022
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  “Molecular Movies and beyond” International Symposium
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] Dynamical Analysis for Protein Folding Simulations using Relaxation Mode Analysis2022
- Author(s)
  Ayori Mitsutake
- Organizer
  “Molecular Movies and beyond” International Symposium
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] Dynamical Analysis for Protein Folding Simulations using Relaxation Mode Analysis2022
- Author(s)
  Ayori Mitsutake
- Organizer
  “Molecular Movies and beyond” International Symposium
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] オレキシン2 受容体の活性化における動的性質と中間状態の計算論的洞察2022
- Author(s)
  横井駿、光武亜代理
- Organizer
  第３６回分子シミュレーション学会
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] MD と 3D-RISM 理論による SARS-CoV-2 スパイク蛋白質と ACE2 タンパク質間相互作用の研究2022
- Author(s)
  Yutaka Maruyama, Ayori Mitsutake, Norio Yoshida
- Organizer
  日本生物物理学会年会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] MD と 3D-RISM 理論による SARS-CoV-2 スパイク蛋白質と ACE2 タンパク質間相互作用の研究2022
- Author(s)
  Yutaka Maruyama, Ayori Mitsutake, Norio Yoshida
- Organizer
  日本生物物理学会年会
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] On docking in complex structure prediction using AlphaFold22022
- Author(s)
  長尾悠大, 光武亜代理
- Organizer
  日本蛋白質科学会
- Data Source
  KAKENHI-PUBLICLY-22H04756
[Presentation] Molecular Dynamics Simulations for Determination of the Characteristic Structural Differences between Inactive and Active States of Wild-type and Mutants of the Orexin 2 Receptor2022
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  “Molecular Movies and beyond” International Symposium
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] オレキシン2 受容体の活性化における動的性質と中間状態の計算論的洞察2022
- Author(s)
  横井駿, 光武亜代理
- Organizer
  第36回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 緩和モード解析による蛋白質の分子シミュレーションデータ解析2022
- Author(s)
  光武亜代理
- Organizer
  高分子学会高分子計算機科学研究会
- Invited
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 分子シミュレーション手法を駆使したタンパク質系の応用研究にむけて2021
- Author(s)
  光武亜代理
- Organizer
  中性子学会
- Invited
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamical Analysis for Protein Folding Simulations using Relaxation Mode Analysis2021
- Author(s)
  Ayori Mitsutake
- Organizer
  Pacifihem
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Structural dynamics of orexin2 receptor of class A GPCRs2021
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  The 35th Virtual Anniversary Symposium of The Protein Society
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Stability analysis with solvent effect for protein folding and amino acid mutation using three-dimensional reference interaction site model (3D-RISM) theory2021
- Author(s)
  Ayori Mitsutake
- Organizer
  Pacifichem
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamical analysis for protein folding simulations using relaxation mode analysi2021
- Author(s)
  Ayori Mitsutake
- Organizer
  XXXII IUPAP Conference on Computational Physics (CCP2021)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamical analysis for protein folding simulations using relaxation mode analysis2021
- Author(s)
  Ayori Mitsutake
- Organizer
  The 35th Virtual Anniversary Symposium of The Protein Society
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Structure analysis of chignolin and its mutants by NMR2021
- Author(s)
  S. Koroku, M. Imai, Y. Maruyama K. Takeuchi, A. Mitsutake
- Organizer
  生物物理学会年会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Relaxation Mode Analysis of Molecular Simulations for Proteins2021
- Author(s)
  Ayori Mitsutake
- Organizer
  COMDATA2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 緩和モード解析を用いたNTL9の巻き戻りシミュレーションデータの解析2021
- Author(s)
  光武亜代理
- Organizer
  日本物理学会年会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamics of Orexin 2 Receptor and G protein Complex with Molecular Dynamics Simulations2021
- Author(s)
  横井駿、光武亜代理
- Organizer
  生物物理学会年会
- Invited
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 分子シミュレーションを用いたオレキシン2受容体－Gタンパク質複合体の動的性質の研究2021
- Author(s)
  横井駿，光武亜代理
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] NMRを用いたシニョリンとその変異体の立体構造解析2021
- Author(s)
  小六隼平, 今井美咲, 丸山豊, 竹内恒, 光武亜代理
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 18残基チオエーテル結合環状ペプチドP6,P7のシミュレーションデータの解析2020
- Author(s)
  野口大輝, 光武亜代理
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] NMR解析を用いたシニョリンとその変異体の立体構造の決定2020
- Author(s)
  小六隼平, 丸山豊, 今井美咲, 竹内恒, 光武亜代理
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Determination of structures of chignolin and its mutant by NMR analysis2020
- Author(s)
  Shun Yokoi and Ayori Mitsutake
- Organizer
  日本生物物理学会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Dynamics of Orexin2 Receptor Using Molecular Dynamics Simulations2020
- Author(s)
  Daiki Noguchi and Ayori Mitsutake
- Organizer
  日本生物物理学会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 分子動力学シミュレーションによる、オレキシン2受容体の動的性質の研究2020
- Author(s)
  横井駿,光武亜代理
- Organizer
  分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] Analysis of simulation data of 18-residue thioether-bonded cyclic peptides P6 and P72020
- Author(s)
  S. Koroku, A. Mitsutake, Y. Maruyama, K. Takeuchi
- Organizer
  日本生物物理学会
- Data Source
  KAKENHI-PROJECT-23K20301
[Presentation] 中性子散乱と計算化学の融合2015
- Author(s)
  光武亜代理・中川洋
- Organizer
  平成26年度第2回生物構造学研究会
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2015-03-26
- Invited
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 分子シミュレーションを用いた蛋白質系の緩和モード解析2014
- Author(s)
  光武亜代理
- Organizer
  第13回ソフトマター研究会
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2014-08-19
- Invited
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Effective Sampling Algorithms and Analysis Methods for Protein Simulations2014
- Author(s)
  Ayori Mitsutake
- Organizer
  The 14th KIAS Conference on Protein Structure and Function
- Place of Presentation
  KIAS, Korea
- Year and Date
  2014-09-19
- Invited
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Exploring Free Energy Surfaces with Generalized-ensemble Algorithms2014
- Author(s)
  Ayori Mitsutake
- Organizer
  Nose30 International Symposium 2014
- Place of Presentation
  Tokyo, Japan
- Year and Date
  2014-11-10
- Invited
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Effective Sampling Algorithms and Analysis Methods for Protein Simulations2013
- Author(s)
  A. Mitsutake
- Organizer
  3rd International Conference on Molecular Simulation
- Place of Presentation
  Kobe, Japan
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 多変数拡張アンサンブル法とその応用2013
- Author(s)
  A. Mitsutake
- Organizer
  計算統計物理学第4回研究会
- Place of Presentation
  Yamaguchi, Japan
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 生体分子系で有効な拡張アンサンブル法及び構造解析法の開発2013
- Author(s)
  光武亜代理
- Organizer
  第68回日本物理学会年次大会
- Place of Presentation
  広島大学
- Year and Date
  2013-03-26
- Invited
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 相同タンパク質の構造ゆらぎの静的・動的性質2013
- Author(s)
  小泉祐太, 光武亜代理, 高野宏
- Organizer
  日本物理学会第68回年次大会
- Place of Presentation
  広島大学
- Year and Date
  2013-03-26
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Size-Dependent Phase Transitions in TIP4P Water Clusters Investigated by Multicanonical-Ensemble Molecular Dynamics Simulations2012
- Author(s)
  T. Kaneko, T. Akimoto, K. Yasuoka, A. Mitsutake, X. C. Zeng
- Organizer
  Energy Landscapes
- Place of Presentation
  オーストリア、オーバグルグル大学
- Year and Date
  2012-07-16
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Effective sampling algorithms and analysis method for biomolecular simulations2012
- Author(s)
  Ayori Mitsutake
- Organizer
  The 4th International Symposium on Slow Dynamics in Complex Systems
- Place of Presentation
  仙台
- Year and Date
  2012-11-03
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 相同タンパク質の構造ゆらぎの緩和2012
- Author(s)
  小泉祐太, 光武亜代理, 高野宏
- Organizer
  第26回分子シミュレーション討論会
- Place of Presentation
  福岡
- Year and Date
  2012-11-26
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 拡張アンサンブル分子動力学法によるスリット型細孔中に閉じ込められた水分子の融点の推定”2012
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, X. C. Zeng
- Organizer
  第49回日本伝熱シンポジウム
- Place of Presentation
  富山
- Year and Date
  2012-05-30
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Exploring Free Energy Landscapes of Proteins with Molecular Simulations2012
- Author(s)
  光武亜代理
- Organizer
  The international conference on statistical mechanics of liquids : from water to biomolecules
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 生体高分子系の緩和モード解析2012
- Author(s)
  光武亜代理, 長井俊樹、飯島寛允、高野宏
- Organizer
  2012年日本物理学会春季大会
- Place of Presentation
  関西学院大学
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] ヘテロポリマー系の緩和モード解析2012
- Author(s)
  光武亜代理, 長井俊樹, 高野宏
- Organizer
  2012年蛋白質科学会年会
- Place of Presentation
  名古屋国際会議場
- Year and Date
  2012-06-20
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Development of effective sampling algorithm and analysis method for biomolecular simulations2012
- Author(s)
  A.Mitsutake
- Organizer
  4^<th> Japan-Korea Seminar on Biomolecular Sciences Experiments and Simulations
- Place of Presentation
  奈良(招待講演)
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] ナノ細孔中の分子の固液平衡条件を決定するための新規手法の開発2012
- Author(s)
  金子敏宏, Jaeil BAI, 泰岡顕治, 光武亜代理, Xiao Cheng ZENG
- Organizer
  第26回分子シミュレーション討論会
- Place of Presentation
  福岡
- Year and Date
  2012-11-26
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 分子動力学法を用いた蛋白質の緩和モード解析2012
- Author(s)
  長井俊樹, 光武亜代理, 高野宏
- Organizer
  第50回日本生物物理学会年会
- Place of Presentation
  名古屋
- Year and Date
  2012-09-22
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 蛋白質系への緩和モード解析の適用2012
- Author(s)
  長井俊樹, 光武亜代理, 高野宏
- Organizer
  第26回分子シミュレーション討論会
- Place of Presentation
  福岡
- Year and Date
  2012-11-26
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 相同タンパク質に対する緩和モード解析2012
- Author(s)
  小泉祐太, 光武亜代理, 高野宏
- Organizer
  日本物理学会第67回秋季大会
- Place of Presentation
  横浜国立大学
- Year and Date
  2012-09-18
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 拡張アンサンブル分子動力学法による単純液体の固液相転移温度の推定2012
- Author(s)
  増永充宏, 金子敏宏, 光武亜代理, 泰岡顕治
- Organizer
  第26回分子シミュレーション討論会
- Place of Presentation
  福岡
- Year and Date
  2012-11-26
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Multibaric-multithermal ensemble simulation of water confined in slit pores2012
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, X. C. Zeng
- Organizer
  The 6th Mini-Symposium on Liquids
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Isobaric-multithermal ensemble simulation of simple liquids confined in slit pores2011
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, Xiao Chang Zeng
- Organizer
  8th Liquid Matter Conference
- Place of Presentation
  Wien in Austria
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Dynamical coexistence and size dependence of water cluster2011
- Author(s)
  金子敏宏, 秋元琢磨, 泰岡顕治, 光武亜代理, Xiao Chang Zeng
- Organizer
  The 5th International Mini-symposium on Liquids
- Place of Presentation
  岡山
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] スリット型細孔に閉じ込められた単純液体の固液相転移2011
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, Xiao Cheng Zeng
- Organizer
  第48回日本伝熱シンポジウム
- Place of Presentation
  岡山
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 拡張アンサンブル分子動力学法を用いた単純液体の固液相転移温度の推定2011
- Author(s)
  金子敏宏, 増永充宏, 光武亜代理, 泰岡顕治
- Organizer
  第32回日本熱物性シンポジウム
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 多変数シミュレーティッド・テンパリング法の開発2011
- Author(s)
  光武亜代理
- Organizer
  第25回分子シミュレーション討論会
- Place of Presentation
  東京工業大学
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 蛋白質系の拡張アンサンブルシミュレーション2011
- Author(s)
  光武亜代理
- Organizer
  第24期CAMMフォーラム本例会
- Place of Presentation
  東京(招待講演)
- Year and Date
  2011-06-03
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 拡張アンサンブル法を用いた低分子系の相転移現象の研究2011
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, Xiao Cheng Zeng
- Organizer
  第二回計算統計物理学研究会
- Place of Presentation
  金沢
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 拡張アンサンブル分子動力学による低分子系の固液相転移現象の研究2011
- Author(s)
  金子敏宏, 泰岡顕治, 光武亜代理, Xiao Cheng ZENG
- Organizer
  第25回分子シミュレーション討論会
- Place of Presentation
  東京工業大学
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] 分子クラスターの動的共存現象とサイズ依存性2011
- Author(s)
  金子敏宏, 秋元琢磨, 泰岡顕治, 光武亜代理, Xiao Cheng Zeng
- Organizer
  可視化情報学会全国講演会
- Place of Presentation
  富山
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Multidimensional simulated-tempering algorithm of a peptide system2011
- Author(s)
  光武亜代理
- Organizer
  The 2nd international symposium on "Multi-scale Simula-bions of Biological and Soft Materials"
- Place of Presentation
  京都
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Multidimensional Generalized-ensemble Algorithm for Protein Folding and Binding Simulations2010
- Author(s)
  光武亜代理
- Organizer
  The Fourth Shanghai International Conference on Biophysics and Molecular Biology (2010SICBM)
- Place of Presentation
  Shanghai and Jiashan, China
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PLANNED-22104009
[Presentation] Monte Carlo Simulations with Reference Interaction Site Model Theory forSimulating Peptide Molecules in Aqueous Solution2008
- Author(s)
  光武亜代理
- Organizer
  アメリカ物理学会
- Place of Presentation
  ニューオリンズ(アメリカ)
- Year and Date
  2008-03-13
- Data Source
  KAKENHI-PROJECT-18031032
[Presentation] Generalized-Ensemble Simulations of C-Peptide and Protein G in Aqueous Solution2008
- Author(s)
  光武亜代理
- Organizer
  第5回「水と生体分子」公開ワークショップ
- Place of Presentation
  奈良
- Year and Date
  2008-01-25
- Data Source
  KAKENHI-PROJECT-18031032

1. YAMATO Takahisa (90251587)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
2. OKAMOTO Yuko (70185487)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
3. ADACHI Shinichi (60260220)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 高野宏 (90154806)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 丸山豊 (80390665)

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
6. AKIMOTO Takuma

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
7. 中野晴之

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

MITSUTAKE Ayori 光武 亜代理

光武 亜代理 ミツタケ アヨリ

Research Projects

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Co-Researchers

The mechanism of orexin receptors using molecular dynamics simulationsPrincipal Investigator

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Estimation of stability and functional changes due to amino acid substitution using molecular simulationsPrincipal Investigator

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Exploration of reactions and structural space in multi-degree-of-freedom and large-scale systems

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拡張アンサンブル法による生体高分子系のシミュレーション

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RISM理論により溶媒効果を取り入れた第一原理からのタンパク質の立体構造予測Principal Investigator

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拡張アンサンブル法によるタンパク質系のフォールディングシミュレーションPrincipal Investigator

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RISM理論により溶媒効果を取り入れた第一原理からのタンパク質の立体構造予測Principal Investigator

Principal Investigator

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拡張アンサンブルシミュレーションを用いた小タンパク質の巻き戻り問題の研究Principal Investigator

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[Book] “Effective sampling algorithms and analysis method for biomolecular simulations”, AIP Conf. Proc. Vol. 1518: 4th Int. Symp. Slow Dynamics in Complex Systems, edited by M. Tokuyama and I. Oppenheim, pp. 598-601.2013

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[Book] “Enhanced sampling algorithms’”, Biomolecular Simulations: Methods and Protocols, edited by L.Monticelli and E.Salonen, pp. 153-195.2012

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[Book] Enhanced sampling algorithms, in biomolecular simulations : methods and protocols(edited by L.Monticelli and E.Salonen)

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[Journal Article] Analysis of Protein Folding Simulation with Moving Root Mean Square Deviation2023

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[Journal Article] Computational Analysis of the SARS-CoV-2 RBD?ACE2-Binding Process Based on MD and the 3D-RISM Theory2022

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[Journal Article] Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach2022

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MITSUTAKE Ayori 光武亜代理

光武亜代理ミツタケアヨリ