泰岡 顕治

研究成果

年別の研究成果 1994 2007 2011 2012 2013 2015 2017 2018 2023

• 210 Article
• 13 Conference contribution
• 8 Chapter
• 5 Comment/debate
• 3 その他
  • 2 Conference article
  • 1 Paper

年別の研究成果

年別の研究成果

検索結果

• 2023

  Combining Molecular Dynamics and Machine Learning to Analyze Shear Thinning for Alkane and Globular Lubricants in the Low Shear Regime

  Yasuda, I., Kobayashi, Y., Endo, K., Hayakawa, Y., Fujiwara, K., Yajima, K., Arai, N. & Yasuoka, K., 2023 2月 15, In: ACS Applied Materials and Interfaces. 15, 6, p. 8567-8578 12 p.

  研究成果: Article › 査読

  • Alkanes 100%
  • Lubricants 89%
  • Shear thinning 87%
  • Paraffins 76%
  • Machine Learning 75%

• Prediction of Water Diffusion in Wide Varieties of Polymers with All-Atom Molecular Dynamics Simulations and Deep Generative Models

  Kawada, R., Endo, K., Yasuoka, K., Kojima, H. & Matubayasi, N., 2023 1月 9, In: Journal of Chemical Information and Modeling. 63, 1, p. 76-86 11 p.

  研究成果: Article › 査読

  • Molecular dynamics 100%
  • Molecular Dynamics Simulation 99%
  • Atoms 92%
  • Self-Diffusion Coefficient 83%
  • Polymers 79%

• Relation in ligand dynamics and protein mutation using unsupervised machine learning

  Yasuda, I., Endo, K., Hirano, Y., Yamamoto, E. & Yasuoka, K., 2023 2月 10, In: Biophysical Journal. 122, 3S1, p. 182a

  研究成果: Article › 査読
• 2022

  An Efficient Random Number Generation Method for Molecular Simulation

  Okada, K., Brumby, P. E. & Yasuoka, K., 2022 1月 10, In: Journal of Chemical Information and Modeling. 62, 1, p. 71-78 8 p.

  研究成果: Article › 査読

  • Random number generation 100%
  • simulation 52%
  • Simulation 41%
  • Cryptography 40%
  • Parallel processing systems 16%

• A stochastic Hamiltonian formulation applied to dissipative particle dynamics

  Peng, L., Arai, N. & Yasuoka, K., 2022 8月 1, In: Applied Mathematics and Computation. 426, 127126.

  研究成果: Article › 査読

  • Dissipative Particle Dynamics 100%
  • Hamiltonian Formulation 73%
  • Hamiltonians 64%
  • Dynamic Simulation 39%
  • Numerical Integrators 19%

• Correlation between ordering and shear thinning in confined OMCTS liquids

  Kobayashi, Y., Arai, N. & Yasuoka, K., 2022 9月 21, In: Journal of Chemical Physics. 157, 11, 114506.

  研究成果: Article › 査読

  • shear thinning 100%
  • Shear 77%
  • shear 57%
  • Liquid 45%
  • liquids 44%
  1 被引用数 (Scopus)

• Differences in ligand-induced protein dynamics extracted from an unsupervised deep learning approach correlate with protein–ligand binding affinities

  Yasuda, I., Endo, K., Yamamoto, E., Hirano, Y. & Yasuoka, K., 2022 12月, In: Communications biology. 5, 1, 481.

  研究成果: Article › 査読

  Open Access

  • Deep Learning 100%
  • learning 66%
  • ligands 66%
  • Kd 55%
  • Ligands 51%
  1 被引用数 (Scopus)

• Efficient Monte Carlo Sampling for Molecular Systems Using Continuous Normalizing Flow

  Endo, K., Yuhara, D. & Yasuoka, K., 2022 3月 8, In: Journal of chemical theory and computation. 18, 3, p. 1395-1405 11 p.

  研究成果: Article › 査読

  • normalizing 100%
  • molecular flow 90%
  • sampling 63%
  • Sampling 62%
  • Flow 48%

• Impact of free energy of polymers on polymorphism of polymer-grafted nanoparticles

  Ishiyama, M., Yasuoka, K. & Asai, M., 2022 7月 12, In: Soft matter. 18, 34, p. 6318-6325 8 p.

  研究成果: Article › 査読

  • polymorphism 100%
  • free energy 62%
  • Gibbs Free Energy 58%
  • polymers 44%
  • Nanoparticle 38%

• MD-GAN with multi-particle input: the machine learning of long-time molecular behavior from short-time MD data

  Kawada, R., Endo, K., Yuhara, D. & Yasuoka, K., 2022 10月 31, In: Soft matter. 18, 44, p. 8446-8455 10 p.

  研究成果: Article › 査読

  • machine learning 100%
  • Machine Learning 89%
  • education 77%
  • Molecular Dynamics Simulation 58%
  • learning 42%
  1 被引用数 (Scopus)

• Natural quantum reservoir computing for temporal information processing

  Suzuki, Y., Gao, Q., Pradel, K. C., Yasuoka, K. & Yamamoto, N., 2022 12月, In: Scientific reports. 12, 1, 1353.

  研究成果: Article › 査読

  Open Access

  • Electronic Data Processing 100%
  • Noise 45%
  • Equipment and Supplies 29%
  • Information Systems 27%
  • Benchmarking 26%
  3 被引用数 (Scopus)

• Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies

  Kowaguchi, A., Endo, K., Brumby, P. E., Nomura, K. & Yasuoka, K., 2022, (Accepted/In press) In: Journal of Chemical Information and Modeling.

  研究成果: Article › 査読

  • Monte Carlo Method 100%
  • Phase Behavior 92%
  • Lennard-Jones Fluid 84%
  • Phase behavior 81%
  • simulation 74%
  1 被引用数 (Scopus)
• 2021

  On effective radii of dodecahedral cages in semiclathrate hydrates for van der Waals and Platteeuw model

  Muromachi, S., Takeya, S., Yuhara, D. & Yasuoka, K., 2021 1月 1, In: Fluid Phase Equilibria. 527, 112846.

  研究成果: Article › 査読

  • hydrates 100%
  • Hydrates 94%
  • Hydrate 80%
  • radii 52%
  • Gas hydrates 49%
  3 被引用数 (Scopus)

• Phase transitions and hysteresis for a simple model liquid crystal by replica-exchange monte carlo simulations

  Kowaguchi, A., Brumby, P. E. & Yasuoka, K., 2021 3月 1, In: Molecules. 26, 5, 1421.

  研究成果: Article › 査読

  Open Access

  • Phase Transition 84%
  • replicas 70%
  • Monte Carlo Method 69%
  • Hysteresis 64%
  • Liquid Crystal 61%
  1 被引用数 (Scopus)

• The influence of random number generation in dissipative particle dynamics simulations using a cryptographic hash function

  Okada, K., Brumby, P. E. & Yasuoka, K., 2021 4月, In: PloS one. 16, 4 April 2021, e0250593.

  研究成果: Article › 査読

  Open Access

  • Seeds 100%
  • Computer Communication Networks 71%
  • Costs and Cost Analysis 61%
  • Entropy 58%
  2 被引用数 (Scopus)

• Water molecules in CNT-Si₃N₄ membrane: Properties and the separation effect for water-alcohol solution

  Winarto, Yamamoto, E. & Yasuoka, K., 2021 9月 14, In: Journal of Chemical Physics. 155, 10, 104701.

  研究成果: Article › 査読

  • alcohols 100%
  • carbon nanotubes 82%
  • membranes 69%
  • Carbon Nanotube 69%
  • water 54%
• 2020

  A biointerface effect on the self-assembly of ribonucleic acids: A possible mechanism of RNA polymerisation in the self-replication cycle

  Arai, N., Kobayashi, Y. & Yasuoka, K., 2020 3月 28, In: Nanoscale. 12, 12, p. 6691-6698 8 p.

  研究成果: Article › 査読

  • Self assembly 100%
  • Ribonucleic Acid 97%
  • RNA 92%
  • Polymerization 85%
  • Earth (planet) 63%
  5 被引用数 (Scopus)

• Dataflow programming for the analysis of molecular dynamics with AViS, an analysis and visualization software application

  Pua, K., Yuhara, D., Ayuba, S. & Yasuoka, K., 2020 4月, In: PloS one. 15, 4, e0231714.

  研究成果: Article › 査読

  Open Access

  • molecular dynamics 100%
  • extensibility 97%
  • Molecular Dynamics Simulation 87%
  • Workflow 87%
  • Flexibility 62%

• Mechanism for H₂diffusion in sII hydrates by molecular dynamics simulations

  Hasegawa, T., Brumby, P. E., Yasuoka, K. & Sum, A. K., 2020 8月 7, In: Journal of Chemical Physics. 153, 5, 054706.

  研究成果: Article › 査読

  Open Access

  • hydrates 100%
  • Hydrate 80%
  • Molecular Dynamics 62%
  • molecular dynamics 61%
  • Simulation 53%
  8 被引用数 (Scopus)

• The acidic tail of HMGB1 regulates its secondary structure and conformational flexibility: A circular dichroism and molecular dynamics simulation study

  Anggayasti, W. L., Ogino, K., Yamamoto, E., Helmerhorst, E., Yasuoka, K. & Mancera, R. L., 2020, In: Computational and Structural Biotechnology Journal. 18, p. 1160-1172 13 p.

  研究成果: Article › 査読

  Open Access

  • Circular Dichroism 100%
  • Amino acids 67%
  • Molecular dynamics 63%
  • Molecular Dynamics Simulation 63%
  • Secondary Structure 49%
  9 被引用数 (Scopus)
• 2019

  Anisotropy of dodecahedral water cages for guest gas occupancy in semiclathrate hydrates

  Yuhara, D., Yasuoka, K., Takeya, S. & Muromachi, S., 2019, In: Chemical Communications. 55, 68, p. 10150-10153 4 p.

  研究成果: Article › 査読

  • Hydrates 100%
  • Anisotropy 92%
  • Hydrate 84%
  • Crystal structure 57%
  • Inert gases 53%
  9 被引用数 (Scopus)

• Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations

  Brumby, P. E., Yuhara, D., Hasegawa, T., Wu, D. T., Sum, A. K. & Yasuoka, K., 2019 4月 7, In: Journal of Chemical Physics. 150, 13, 134503.

  研究成果: Article › 査読

  • clathrates 100%
  • hydrates 91%
  • Chemical Potential 86%
  • Clathrate 86%
  • Lattice Constant 86%
  12 被引用数 (Scopus)

• Crystal Engineering of Bi₂WO₆ to Polar Aurivillius-Phase Oxyhalides

  Morita, K., Park, J. S., Kim, S., Yasuoka, K. & Walsh, A., 2019 12月 5, In: Journal of Physical Chemistry C. 123, 48, p. 29155-29161 7 p.

  研究成果: Article › 査読

  • Crystal engineering 100%
  • oxyhalides 81%
  • Ferroelectricity 44%
  • Polarization 42%
  • Ionization potential 41%
  10 被引用数 (Scopus)

• Detection of molecular behavior that characterizes systems using a deep learning approach

  Endo, K., Yuhara, D., Tomobe, K. & Yasuoka, K., 2019 5月 28, In: Nanoscale. 11, 20, p. 10064-10071 8 p.

  研究成果: Article › 査読

  • Molecular dynamics 100%
  • Deep learning 79%
  • Molecular Dynamics 65%
  • Statistical Ensemble 44%
  • Deep neural networks 43%
  4 被引用数 (Scopus)

• Method to implement interaction surfaces with virtual companion particles for molecular dynamics simulations

  Koishi, T., Yasuoka, K. & Zeng, X. C., 2019 9月 12, In: Journal of Chemical and Engineering Data. 64, 9, p. 3693-3700 8 p.

  研究成果: Article › 査読

  • Molecular dynamics 100%
  • Molecular Dynamics 65%
  • Simulation 56%
  • Computer simulation 48%
  • Atoms 40%

• Ordering in clusters of uniaxial anisotropic particles during homogeneous nucleation and growth

  Nozawa, T., Brumby, P. E., Ayuba, S. & Yasuoka, K., 2019 2月 7, In: Journal of Chemical Physics. 150, 5, 054903.

  研究成果: Article › 査読

  • Nucleation 100%
  • nucleation 90%
  • Molecular Cluster 79%
  • elongation 56%
  • Orientational Order 41%
  4 被引用数 (Scopus)

• Separation of water-alcohol mixtures using carbon nanotubes under an electric field

  Winarto, W., Yamamoto, E. & Yasuoka, K., 2019, In: Physical Chemistry Chemical Physics. 21, 28, p. 15431-15438 8 p.

  研究成果: Article › 査読

  • alcohols 100%
  • Electric Field 85%
  • carbon nanotubes 82%
  • Carbon Nanotube 69%
  • electric fields 55%
  4 被引用数 (Scopus)
• 2018

  A fast and accurate computational method for the linear-combination-based isotropic periodic sum

  Takahashi, K. Z., Nozawa, T. & Yasuoka, K., 2018 12月 1, In: Scientific reports. 8, 1, 11880.

  研究成果: Article › 査読

  Open Access

  • Fourier Analysis 100%
  • Molecular Computers 46%
  • Costs and Cost Analysis 17%
  2 被引用数 (Scopus)

• Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations

  Yuhara, D., Brumby, P. E., Wu, D. T., Sum, A. K. & Yasuoka, K., 2018 5月 14, In: Journal of Chemical Physics. 148, 18, 184501.

  研究成果: Article › 査読

  • hydrates 100%
  • Hydrate 80%
  • methane 77%
  • Methane 67%
  • Molecular Dynamics 62%
  9 被引用数 (Scopus)

• Critical test of isotropic periodic sum techniques with group-based cut-off schemes

  Nozawa, T., Yasuoka, K. & Takahashi, K. Z., 2018 12月 1, In: Scientific reports. 8, 1, 4185.

  研究成果: Article › 査読

  Open Access

  • Artifacts 100%
  5 被引用数 (Scopus)

• Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO₂ nanocrystals

  Morita, K. & Yasuoka, K., 2018 3月 1, In: AIP Advances. 8, 3, 035119.

  研究成果: Article › 査読

  Open Access

  • anatase 100%
  • nanocrystals 82%
  • density functional theory 71%
  • defects 51%
  • electronics 48%
  18 被引用数 (Scopus)

• Detection of Anomalous Dynamics for a Single Water Molecule

  Tomobe, K. & Yasuoka, K., 2018 3月 13, In: Journal of chemical theory and computation. 14, 3, p. 1177-1185 9 p.

  研究成果: Article › 査読

  • Molecules 100%
  • water 58%
  • Water 55%
  • molecules 54%
  • Molecule 35%

• Effect of central longitudinal dipole interactions on chiral liquid-crystal phases

  Nozawa, T., Brumby, P. E. & Yasuoka, K., 2018 9月 11, In: International journal of molecular sciences. 19, 9, 2715.

  研究成果: Article › 査読

  Open Access

  • Phase behavior 85%
  • Liquid crystals 83%
  • Dipole Interaction 76%
  • Liquid Crystal 61%
  • liquid crystals 51%
  4 被引用数 (Scopus)

• Heterogeneous cavitation and crystallisation with an impurity by molecular dynamics

  Suh, D. & Yasuoka, K., 2018 5月 3, In: Molecular Simulation. 44, 7, p. 530-533 4 p.

  研究成果: Article › 査読

  • Cavitation 100%
  • Molecular Dynamics 98%
  • Impurities 97%
  • Crystallization 96%
  • Molecular dynamics 81%
  2 被引用数 (Scopus)

• Kinetic analysis of homogeneous droplet nucleation using large-scale molecular dynamics simulations

  Ayuba, S., Suh, D., Nomura, K., Ebisuzaki, T. & Yasuoka, K., 2018 7月 28, In: Journal of Chemical Physics. 149, 4, 044504.

  研究成果: Article › 査読

  • Nucleation 100%
  • nucleation 90%
  • Molecular Dynamics 89%
  • molecular dynamics 87%
  • Simulation 76%
  18 被引用数 (Scopus)

• Molecular Dynamics Simulation of Ice Crystal Growth Inhibition by Hexadecyl-trimethyl-ammonium Bromide

  Shimazu, N., Takaiwa, D., Suh, D., Kawaguchi, T., Fuse, T., Kaneko, T. & Yasuoka, K., 2018 8月 7, In: Langmuir. 34, 31, p. 9330-9335 6 p.

  研究成果: Article › 査読

  • ammonium bromides 100%
  • Crystal growth 90%
  • Growth Inhibition 77%
  • Molecular dynamics 72%
  • Ice 65%
  1 被引用数 (Scopus)

• Oxygen vacancy-originated highly active electrocatalysts for the oxygen evolution reaction

  Hirai, S., Morita, K., Yasuoka, K., Shibuya, T., Tojo, Y., Kamihara, Y., Miura, A., Suzuki, H., Ohno, T., Matsuda, T. & Yagi, S., 2018, In: Journal of Materials Chemistry A. 6, 31, p. 15102-15109 8 p.

  研究成果: Article › 査読

  • Oxygen evolution reaction 100%
  • Oxygen vacancies 81%
  • Electrocatalysts 80%
  • Dioxygen 25%
  • Oxygen 24%
  48 被引用数 (Scopus)

• Phase behaviors of deeply supercooled bilayer water unseen in bulk water

  Kaneko, T., Bai, J., Akimoto, T., Francisco, J. S., Yasuoka, K. & Zeng, X. C., 2018 5月 8, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 19, p. 4839-4844 6 p.

  研究成果: Article › 査読

  Open Access

  • Ice 100%
  • Water 55%
  • Isochores 29%
  • Freezing 8%
  • Temperature 5%
  13 被引用数 (Scopus)

• Recent advances in clathrate hydrates research using molecular simulations

  Yuhara, D., Hiratsuka, M. & Yasuoka, K., 2018, In: Review of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu. 28, 2, p. 102-112 11 p.

  研究成果: Article › 査読

  • clathrates 100%
  • hydrates 91%
  • Clathrate 86%
  • Hydrates 86%
  • Hydrate 73%

• Self-assembly of peptide amphiphiles by vapor pressure osmometry and dissipative particle dynamics

  Seki, T., Arai, N., Suh, D., Ozawa, T., Shimada, T., Yasuoka, K. & Hotta, A., 2018, In: RSC Advances. 8, 47, p. 26461-26468 8 p.

  研究成果: Article › 査読

  Open Access

  • Amphiphiles 100%
  • Peptides 69%
  • Self assembly 68%
  • Vapor pressure 64%
  • Amphophile 55%
  3 被引用数 (Scopus)

• Structural determinants in the bulk heterojunction

  Acocella, A., Höfinger, S., Haunschmid, E., Pop, S. C., Narumi, T., Yasuoka, K., Yasui, M. & Zerbetto, F., 2018, In: Physical Chemistry Chemical Physics. 20, 8, p. 5708-5720 13 p.

  研究成果: Article › 査読

  • solar energy conversion 100%
  • determinants 79%
  • heterojunctions 65%
  • renewable energy 49%
  • molecular properties 48%
  3 被引用数 (Scopus)

• Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters

  Okuwaki, K., Mochizuki, Y., Doi, H., Kawada, S., Ozawa, T. & Yasuoka, K., 2018, In: RSC Advances. 8, 60, p. 34582-34595 14 p.

  研究成果: Article › 査読

  Open Access

  • Molecular orbitals 100%
  • Cluster Structure 79%
  • Polyether ether ketones 60%
  • Electrolytes 57%
  • Molecular Orbital 53%
  19 被引用数 (Scopus)
• 2017

  Critical test of bead-spring model to resolve the scaling laws of polymer melts: A molecular dynamics study

  Takahashi, K., Yamato, N., Yasuoka, K. & Masubuchi, Y., 2017, In: Molecular Simulation. 43, 13-16, p. 1196-1201 6 p.

  研究成果: Article › 査読

  • Polymer Melts 100%
  • Scaling Law 90%
  • Molecular Dynamics 85%
  • Polymer melts 85%
  • Scaling Laws 82%
  7 被引用数 (Scopus)

• Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

  Doi, H., Okuwaki, K., Mochizuki, Y., Mochizuki, Y., Ozawa, T. & Yasuoka, K., 2017, In: Chemical Physics Letters. 684, p. 427-432 6 p.

  研究成果: Article › 査読

  • choline 100%
  • Choline 73%
  • molecular orbitals 67%
  • Molecular Orbital 61%
  • fragments 57%
  17 被引用数 (Scopus)

• Dynamic interactions between a membrane binding protein and lipids induce fluctuating diffusivity

  Yamamoto, E., Akimoto, T., Kalli, A. C., Yasuoka, K. & Sansom, M. S. P., 2017 1月, In: Science Advances. 3, 1, e1601871.

  研究成果: Article › 査読

  Open Access

  • Pleckstrin Homology Domains 100%
  • Membrane Lipids 80%
  • Carrier Proteins 61%
  • Membrane Proteins 60%
  • Phosphatidylinositol Phosphates 52%
  50 被引用数 (Scopus)

• Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

  Tomobe, K., Yamamoto, E., Yasui, M. & Yasuoka, K., 2017, In: Physical Chemistry Chemical Physics. 19, 23, p. 15239-15246 8 p.

  研究成果: Article › 査読

  • monosaccharides 100%
  • Monosaccharide 63%
  • hydration 63%
  • isomers 59%
  • Compound Isomer 41%
  3 被引用数 (Scopus)

• Evidence of low-density and high-density liquid phases and isochore end point for water confined to carbon nanotube

  Nomura, K., Kaneko, T., Bai, J., Francisco, J. S., Yasuoka, K. & Zeng, X. C., 2017 4月 18, In: Proceedings of the National Academy of Sciences of the United States of America. 114, 16, p. 4066-4071 6 p.

  研究成果: Article › 査読

  Open Access

  • Isochores 100%
  • Carbon Nanotubes 75%
  • Ice 40%
  • Water 36%
  • Nanotubes 30%
  41 被引用数 (Scopus)

• Molecular Dynamics Simulation of Water Nanodroplet Bounce Back from Flat and Nanopillared Surface

  Koishi, T., Yasuoka, K. & Zeng, X. C., 2017 10月 3, In: Langmuir. 33, 39, p. 10184-10192 9 p.

  研究成果: Article › 査読

  • Molecular dynamics 100%
  • flat surfaces 79%
  • Molecular Dynamics 65%
  • molecular dynamics 64%
  • Simulation 56%
  35 被引用数 (Scopus)

• Molecular dynamics simulations for resolving scaling laws of polyethylene melts

  Takahashi, K. Z., Nishimura, R., Yasuoka, K. & Masubuchi, Y., 2017, In: Polymers. 9, 1, 24.

  研究成果: Article › 査読

  Open Access

  • Scaling Law 100%
  • Scaling laws 89%
  • Molecular dynamics 77%
  • Polyethylenes 73%
  • Molecular Dynamics 51%
  21 被引用数 (Scopus)

• Onset of static and dynamic universality among molecular models of polymers

  Takahashi, K. Z., Nishimura, R., Yamato, N., Yasuoka, K. & Masubuchi, Y., 2017 12月 1, In: Scientific reports. 7, 1, 12379.

  研究成果: Article › 査読

  Open Access

  • Molecular Models 100%
  • Polymers 68%
  • Polystyrenes 15%
  • Polyethylene 14%
  • Molecular Dynamics Simulation 14%
  13 被引用数 (Scopus)