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Exploring a Guideline for Inhibiting the Peptide Aggregation through All-Atom Analysis of Cosolvent Effect

Research Project

Project/Area Number 19H04206
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 62010:Life, health and medical informatics-related
Research InstitutionOsaka University

Principal Investigator

Matubayasi Nobuyuki  大阪大学, 基礎工学研究科, 教授 (20281107)

Project Period (FY) 2019-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥16,380,000 (Direct Cost: ¥12,600,000、Indirect Cost: ¥3,780,000)
Fiscal Year 2021: ¥6,110,000 (Direct Cost: ¥4,700,000、Indirect Cost: ¥1,410,000)
Fiscal Year 2020: ¥6,110,000 (Direct Cost: ¥4,700,000、Indirect Cost: ¥1,410,000)
Fiscal Year 2019: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Keywords凝集 / 溶媒和自由エネルギー / 共溶媒 / エネルギー表示溶液理論 / MDシミュレーション / 多変量解析 / リガンド結合 / 分子間相互作用 / 溶媒和 / 溶液理論 / 変分原理
Outline of Research at the Start

ペプチドやタンパク質の凝集を阻害する手法の開発が強く求められている。例えば、アミロイドーシス疾患は凝集に由来するとされ、また、ランダム凝集体の形成が大量発現の障害となっている。本研究では、MDシミュレーションとエネルギー表示溶液理論によって凝集に対する共溶媒効果の自由エネルギー計算を行い、水素結合・分散引力・排除体積項などの相互作用成分の多変量解析によって凝集阻害をもたらす共溶媒の相互作用成分を同定する。共溶媒添加は、熱力学条件の設定が温和でありながらバラエティの豊かな溶媒環境の制御法であり、その効果を分子レベルで解析することで分子間相互作用のエンジアリングに基づく凝集阻害指針の策定を目指す。

Outline of Final Research Achievements

The cosolvent effects on the equilibria of peptide aggregation and ligand binding were studied on the basis of a statistical-mechanical theorem that the derivative of the excess chemical potential with respect to the cosolvent concentration is determined by the corresponding derivative of the solvation free energy averaged over the solute configurations. The solvation free energies in the pure-water solvent and the mixed solvent with a cosolvent were computed with all-atom MD simulation and the energy-representation theory of solvation, and it was observed for a peptide and its aggregates that the solvation becomes more favorable with addition of the urea or DMSO cosolvent. The extent of stabilization was smaller for larger aggregates, which implies that these cosolvents inhibit the formation of an aggregate. The roles of such interaction components as the electrostatic, van der Waals, and excluded-volume were discussed with correlation analyses.

Academic Significance and Societal Importance of the Research Achievements

凝集体形成やリガンド結合の平衡定数に対する共溶媒効果は溶媒和自由エネルギーの変化のみで記述できるという定理に基づき、溶媒和自由エネルギーの網羅的解析によって凝集体形成能の共溶媒添加に伴う変化の系統的な解析を可能としたことに学術的な意義がある。アミロイドーシス疾患に関わるペプチド系を検討対象として現実的な設定における共溶媒添加効果を定量化し、共溶媒効果を規定する分子間相互作用成分を同定したことに社会的な意義がある。

Report

(4 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • Research Products

    (66 results)

All 2022 2021 2020 2019 2018 Other

All Int'l Joint Research (12 results) Journal Article (41 results) (of which Int'l Joint Research: 19 results,  Peer Reviewed: 41 results,  Open Access: 6 results) Presentation (12 results) (of which Int'l Joint Research: 10 results,  Invited: 12 results) Patent(Industrial Property Rights) (1 results)

  • [Int'l Joint Research] テンプル大学(米国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] ヨーク大学(英国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] ルント大学(スウェーデン)

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      2021 Annual Research Report
  • [Int'l Joint Research] レーゲンスブルク大学(ドイツ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] テンプル大学(米国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] ヨーク大学(英国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] レーゲンスブルグ大学(ドイツ)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] ルント大学(スウェーデン)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] テンプル大学(米国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] ヨーク大学(英国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] レーゲンスブルグ大学(ドイツ)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] チェコ科学アカデミー(チェコ)

    • Related Report
      2019 Annual Research Report
  • [Journal Article] Ensemble transformation in the fluctuation theory2022

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Physica A: Statistical Mechanics and its Applications

      Volume: 585 Pages: 126430-126430

    • DOI

      10.1016/j.physa.2021.126430

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method2022

    • Author(s)
      Takemoto Kengo、Ishii Yoshiki、Washizu Hitoshi、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 156 Issue: 1 Pages: 014901-014901

    • DOI

      10.1063/5.0073105

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Anion?cation contrast of small molecule solvation in salt solutions2022

    • Author(s)
      Hervoe-Hansen Stefan、Heyda Jan、Lund Mikael、Matubayasi Nobuyuki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 24 Issue: 5 Pages: 3238-3249

    • DOI

      10.1039/d1cp04129k

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)2022

    • Author(s)
      Kikutsuji Takuma、Mori Yusuke、Okazaki Kei-ichi、Mori Toshifumi、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 156 Issue: 15 Pages: 154108-154108

    • DOI

      10.1063/5.0087310

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Cooperativity in micellar solubilization2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Issue: 14 Pages: 8705-8716

    • DOI

      10.1039/d0cp06479c

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Understanding the scaling of boson peak through insensitivity of elastic heterogeneity to bending rigidity in polymer glasses2021

    • Author(s)
      Tomoshige Naoya、Goto Shota、Mizuno Hideyuki、Mori Tatsuya、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 33 Issue: 27 Pages: 274002-274002

    • DOI

      10.1088/1361-648x/abfd51

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Transition pathway of hydrogen bond switching in supercooled water analyzed by the Markov state model2021

    • Author(s)
      Kikutsuji Takuma、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 154 Issue: 23 Pages: 234501-234501

    • DOI

      10.1063/5.0055531

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Sorption: A Statistical Thermodynamic Fluctuation Theory2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Langmuir

      Volume: 37 Issue: 24 Pages: 7380-7391

    • DOI

      10.1021/acs.langmuir.1c00742

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Adsorbate-adsorbate interactions on microporous materials2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Microporous and Mesoporous Materials

      Volume: 323 Pages: 111254-111254

    • DOI

      10.1016/j.micromeso.2021.111254

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion2021

    • Author(s)
      Suzuki Yuto、Guti?rrez Mario、Tanaka Senri、Gomez Eduardo、Tohnai Norimitsu、Yasuda Nobuhiro、Matubayasi Nobuyuki、Douhal Abderrazzak、Hisaki Ichiro
    • Journal Title

      Chemical Science

      Volume: 12 Issue: 28 Pages: 9607-9618

    • DOI

      10.1039/d1sc02690a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Molecular Insights on Confined Water in the Nanochannels of Self-Assembled Ionic Liquid Crystal2021

    • Author(s)
      Yoshiki Ishii, Nobuyuki Matubayasi, Go Watanabe, Takashi Kato, and Hitoshi Washizu
    • Journal Title

      Science Advances

      Volume: 7 Issue: 31

    • DOI

      10.1126/sciadv.abf0669

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Water Dissolved in a Variety of Polymers Studied by Molecular Dynamics Simulation and a Theory of Solutions2021

    • Author(s)
      Kojima Hidekazu、Handa Kazuya、Yamada Kazuo、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 32 Pages: 9357-9371

    • DOI

      10.1021/acs.jpcb.1c04818

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cooperative Sorption on Porous Materials2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Langmuir

      Volume: 37 Issue: 34 Pages: 10279-10290

    • DOI

      10.1021/acs.langmuir.1c01236

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Breakdown of the Stokes?Einstein relation in supercooled liquids: A cage-jump perspective2021

    • Author(s)
      Pastore Raffaele、Kikutsuji Takuma、Rusciano Francesco、Matubayasi Nobuyuki、Kim Kang、Greco Francesco
    • Journal Title

      The Journal of Chemical Physics

      Volume: 155 Issue: 11 Pages: 114503-114503

    • DOI

      10.1063/5.0059622

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Temperature Dependence of Sorption2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Langmuir

      Volume: 37 Issue: 37 Pages: 11008-11017

    • DOI

      10.1021/acs.langmuir.1c01576

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effects of chain length on Rouse modes and non-Gaussianity in linear and ring polymer melts2021

    • Author(s)
      Goto Shota、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 155 Issue: 12 Pages: 124901-124901

    • DOI

      10.1063/5.0061281

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Crystallization of Polyethylene Brushes and Its Effect on Interactions with Water2021

    • Author(s)
      Yagasaki Takuma、Matubayasi Nobuyuki
    • Journal Title

      Macromolecules

      Volume: 54 Issue: 18 Pages: 8303-8313

    • DOI

      10.1021/acs.macromol.1c01145

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomistic description of molecular binding processes based on returning probability theory2021

    • Author(s)
      Kento Kasahara, Ren Masayama, Kazuya Okita, and Nobuyuki Matubayasi
    • Journal Title

      J. Chem. Phys.

      Volume: 155 Issue: 20 Pages: 204503-204517

    • DOI

      10.1063/5.0070308

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Structure and Vibrational Spectra of Water Molecules Sorbed in Poly(2-methoxyethylacrylate) Revealed by Molecular Dynamics Simulation2021

    • Author(s)
      N. Yasoshima Nobuhiro、T. Ishiyama Tatsuya、M. Gemmei-Ide、N. Matubayasi
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 43 Pages: 12095-12103

    • DOI

      10.1021/acs.jpcb.1c07342

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Phase stability condition and liquid?liquid phase separation under mesoscale confinement2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Physica A: Statistical Mechanics and its Applications

      Volume: 563 Pages: 125385-125385

    • DOI

      10.1016/j.physa.2020.125385

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Implicit function theorem and Jacobians in solvation and adsorption2021

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Physica A: Statistical Mechanics and its Applications

      Volume: 570 Pages: 125801-125801

    • DOI

      10.1016/j.physa.2021.125801

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spatial-Decomposition Analysis of Electrical Conductivity in Mixtures of Ionic Liquid and Sodium Salt for Sodium-Ion Battery Electrolytes2021

    • Author(s)
      Hakim Lukman、Ishii Yoshiki、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 125 Issue: 13 Pages: 3374-3385

    • DOI

      10.1021/acs.jpcb.1c00372

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Thermodynamic stability condition can judge whether a nanoparticle dispersion can be considered a solution in a single phase2020

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Journal of Colloid and Interface Science

      Volume: 575 Pages: 472-479

    • DOI

      10.1016/j.jcis.2020.04.101

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Cavity Particle in Aqueous Solution with a Hydrophobic Solute: Structure, Energetics, and Functionals2020

    • Author(s)
      Zhang Bin W.、Matubayasi Nobuyuki、Levy Ronald M.
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 124 Issue: 25 Pages: 5220-5237

    • DOI

      10.1021/acs.jpcb.0c02721

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Learning reaction coordinates via cross-entropy minimization: Application to alanine dipeptide2020

    • Author(s)
      Mori Yusuke、Okazaki Kei-ichi、Mori Toshifumi、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 5 Pages: 054115-054115

    • DOI

      10.1063/5.0009066

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Transport Properties of Ionic Liquid and Sodium Salt Mixtures for Sodium-Ion Battery Electrolytes from Molecular Dynamics Simulation with a Self-Consistent Atomic Charge Determination2020

    • Author(s)
      Hakim Lukman、Ishii Yoshiki、Matsumoto Kazuhiko、Hagiwara Rika、Ohara Koji、Umebayashi Yasuhiro、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 124 Issue: 33 Pages: 7291-7305

    • DOI

      10.1021/acs.jpcb.0c04078

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Intensive nature of fluctuations: Reconceptualizing Kirkwood-Buff theory via elementary algebra2020

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Journal of Molecular Liquids

      Volume: 318 Pages: 114225-114225

    • DOI

      10.1016/j.molliq.2020.114225

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Solubilization power of surfactant-free microemulsions2020

    • Author(s)
      Schoettl Sebastian、Matubayasi Nobuyuki、Horinek Dominik
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 22 Issue: 39 Pages: 22185-22189

    • DOI

      10.1039/d0cp02933e

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Fluctuation adsorption theory: quantifying adsorbate?adsorbate interaction and interfacial phase transition from an isotherm2020

    • Author(s)
      Shimizu Seishi、Matubayasi Nobuyuki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 22 Issue: 48 Pages: 28304-28316

    • DOI

      10.1039/d0cp05122e

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations2020

    • Author(s)
      Yamada Kazuo、Matubayasi Nobuyuki
    • Journal Title

      Macromolecules

      Volume: 53 Issue: 3 Pages: 775-788

    • DOI

      10.1021/acs.macromol.9b01952

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free-energy analysis of the hydration and cosolvent effects on the β-sheet aggregation through all-atom molecular dynamics simulation2019

    • Author(s)
      Masutani Keiichi、Yamamori Yu、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 14 Pages: 145101-145101

    • DOI

      10.1063/1.5088395

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method2019

    • Author(s)
      Ishii Yoshiki、Yamamoto Naoki、Matubayasi Nobuyuki、Zhang Bin W.、Cui Di、Levy Ronald M.
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 15 Issue: 5 Pages: 2896-2912

    • DOI

      10.1021/acs.jctc.8b01309

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Diffusion dynamics of supercooled water modeled with the cage-jump motion and hydrogen-bond rearrangement2019

    • Author(s)
      Kikutsuji Takuma、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 20 Pages: 204502-204502

    • DOI

      10.1063/1.5095978

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energy-Representation Theory of Solutions: Its Formulation and Application to Soft, Molecular Aggregates2019

    • Author(s)
      Matubayasi Nobuyuki
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 92 Issue: 11 Pages: 1910-1927

    • DOI

      10.1246/bcsj.20190246

    • NAID

      130007745898

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions2019

    • Author(s)
      Mizuta Keisuke、Ishii Yoshiki、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      Soft Matter

      Volume: 15 Issue: 21 Pages: 4380-4390

    • DOI

      10.1039/c9sm00246d

    • NAID

      130008153085

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energetics of cosolvent effect on peptide aggregation2019

    • Author(s)
      Matubayasi Nobuyuki、Masutani Keiichi
    • Journal Title

      Biophysics and Physicobiology

      Volume: 16 Issue: 0 Pages: 185-195

    • DOI

      10.2142/biophysico.16.0_185

    • NAID

      130007752715

    • ISSN
      2189-4779
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Consistency of geometrical definitions of hydrogen bonds based on the two-dimensional potential of mean force with respect to the time correlation in liquid water over a wide range of temperatures2019

    • Author(s)
      Kikutsuji Takuma、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      Journal of Molecular Liquids

      Volume: 294 Pages: 111603-111603

    • DOI

      10.1016/j.molliq.2019.111603

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus2019

    • Author(s)
      Mori Hodaka、Matubayasi Nobuyuki
    • Journal Title

      The Journal of Chemical Physics

      Volume: 151 Issue: 11 Pages: 114904-114904

    • DOI

      10.1063/1.5109599

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending2019

    • Author(s)
      Tomoshige Naoya、Mizuno Hideyuki、Mori Tatsuya、Kim Kang、Matubayasi Nobuyuki
    • Journal Title

      Scientific Reports

      Volume: 9 Issue: 1 Pages: 19514-19514

    • DOI

      10.1038/s41598-019-55564-2

    • NAID

      120006902557

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids2019

    • Author(s)
      Ishii Yoshiki、Matubayasi Nobuyuki
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 16 Issue: 1 Pages: 651-665

    • DOI

      10.1021/acs.jctc.9b00793

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spatial‐Decomposition Analysis of Electrical Conductivity2018

    • Author(s)
      Matubayasi Nobuyuki
    • Journal Title

      The Chemical Record

      Volume: 19 Issue: 4 Pages: 723-734

    • DOI

      10.1002/tcr.201800116

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Presentation] Water-Polymer Interactions Analyzed by All-Atom MD Simulations: Fugaku Supercomputer Project toward Materials Design2021

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      The International Association for the Properties of Water and Steam 2021 Annual Meeting
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] All-Atom Analysis of Water-Polymer Interactions: Fugaku Supercomputer Project toward Materials Design2021

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      International Virtual Symposium on Chemistry: Chemistry Beyond Borders
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Energetics of cosolvent effect on peptide aggregation studied through variational principle2021

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Chain-increment method for free-energy computation of a polymer with all-atom molecular simulation and a theory of solutions2021

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] All-atom analysis of physisorption on solid-liquid interface with molecular simulation and a theory of solutions2021

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 「富岳」によるポリマー集合系の全原子解析2021

    • Author(s)
      松林 伸幸
    • Organizer
      日本水・蒸気性質協会 2020年度・第3回全体会議
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 大規模分子動力学(MD)シミュレーションと溶液統計力学理論に立脚したソフト分子集合系の全原子機能解析2021

    • Author(s)
      松林 伸幸
    • Organizer
      テクノアリーナフォーラム「先読みシミュレーション」合同フォーラム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Exploring Cosolvent Effects to Control Biomolecular and Interfacial Interactions2020

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      2020 AIChE Virtual Annual Meeting
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploring diverse classes of solvation through endpoint density-functional for free energy2020

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      American Chemical Society National Meetings & Expositions
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Energetics of Cosolvent Effect on Structure Formation of Biomolecule Studied through Variational Principle2019

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      10th Toyota RIKEN International Workshop on Science of Life Phenomena Woven by Water and Biomolecules
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] All-Atom Simulation of Polymer toward Rational Design of Separation Membrane2019

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      The 5th International Conference on Molecular Simulation
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Exploring Diverse Classes of Partitioning through Extended Concept of Solvation2019

    • Author(s)
      Nobuyuki Matubayasi
    • Organizer
      1st UCD-COE/OU-ES Joint Symposium on Chemical Engineering Science
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Patent(Industrial Property Rights)] 14ポリマーの最大吸収能の計算方法、計算装置、計算プログラム2019

    • Inventor(s)
      河合 邦親、松林 伸幸
    • Industrial Property Rights Holder
      河合 邦親、松林 伸幸
    • Industrial Property Rights Type
      特許
    • Filing Date
      2019
    • Related Report
      2019 Annual Research Report

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Published: 2019-04-18   Modified: 2023-01-30  

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