Session Details
[PC]Poster C
Tue. Dec 8, 2026 9:00 AM - 10:00 AM JST
Tue. Dec 8, 2026 12:00 AM - 1:00 AM UTC
Tue. Dec 8, 2026 12:00 AM - 1:00 AM UTC
Poster (Hall 3, Exchange Hall)
[C-201P]Thermodynamic Effects of HLHp53-R Cyclization: Solvation Free Energy and Solute Conformational Entropy
○Simon Hikiri1 (1. College of Life Sciences, Ritsumeikan Univ.)
[C-202P]Effects of Unoxidized and Oxidized PE Tetramer Penetration on the Structure and Fluidity of Lipid Bilayers
○Eunsu Kim1, Mika Matsuo1,2, Takanori Takiue1,2 (1. Faculty of Science, Kyushu University, 2. Faculty of Arts and Science Kyushu University)
[C-203P]Analysis of the Interaction between the CURT1 Protein and Lipid Bilayers Using Coarse-Grained MD
○Toshiyuki Ohno1, Kazutomo Kawaguchi1, Hidemi Nagao1 (1. Kanazawa Univ.)
[C-204P]Learning Quantum-Chemical Protein Interactions from Fragment Molecular Orbital Calculations
○HIROKAZU OKAMOTO1, YOSHIHARU MORI2, SHUUHEI MIYAKAWA3, HIROTO ASANO3, YUSHI TIAN3, DAISUKE TAKAYA3, KAORI FUKUZAWA3, TERUKI HONMA4, KOICHIRO KATO3,1 (1. Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 2. Department of Interdisciplinary Informatics, Graduate School of Information Science and Electrical Engineering, Kyushu University, 3. Graduate School of Pharmaceutical Sciences, The University of Osaka, 4. Center for Integrative Medical Sciences, RIKEN)
[C-205P]Coarse-Grained MD Study of Structure and Tensile Properties of Polymer-Grafted Nanocomposites
○Taisei Ueda1, Yusei Kobayashi1,2, Takahiro Ikeda2,3, Masashi Yamakawa1,2,3 (1. Kyoto Institute of Technology, 2. High-Perform. Simul. Res. Ctr., 3. Ctr. for Poss. Futures)
[C-206P]Dynamics of the ADAM10–Tspan15–APP15-55 Complex structure Using All-Atom Molecular Dynamics Simulations
○Naoya Fukumoto1, Ryo Fujimoto1, Naoto Tonogaito1, Koutatsu Tsuda1, Naoyuki Miyashita1,2 (1. Graduate School of Biology-Oriented Science and Technology, KINDAI Univerisity, 2. Biology-Oriented Science and Technology, KINDAI Univerisity)
[C-207P]Extension of the Integrated Molecular Model to Anisotropic Environments for Metal-Free Enzymes
○Shinnosuke Ogawa1, Hiroshi Watanabe1, Haruyuki Nakano1 (1. Department of Chemistry, Graduate School of Science, Kyushu University)
[C-208P]Evaluation of Cyclin-Dependent Kinase 7 Inhibitors Using Molecular Dynamics Simulation
○Ryugo Matsuda1, Yoshinori Hirano1, Kenji Yasuoka1 (1. Keio Univ.)
[C-209P]Monte Carlo Simulation Study of the Self-Assembly Mechanism of Charged Nanosheets Using Effective Interactions
○Ayumi Suematsu1, Ryo Akiyama2 (1. Nishinippon Institute of technology, 2. Kyushu Univ.)
[C-210P]Molecular docking study on cellulose acetate with their hydrolytic enzymes
○Hibiki Muta1, Yu Kaneko2, Takuya Uto3 (1. Graduate School of Engineering, University of Miyazaki, Miyazaki, Japan, 2. Digital Strategy Center, Daicel Corporation, 3-1 Ofuka-cho, Kita-ku, Osaka, Japan, 3. Faculty of Engineering, University of Miyazaki, Nishi 1-1 Gakuen-Kibanadai, Miyazaki, Japan)
[C-211P]A Molecular Dynamics Study of SHG-Active Dye Translocation between Lipid Bilayer Leaflets
○Taiki Shigematsu1, Yoshihiro Ujihara2, Syukei Sugita2, Masanori Nakamura2 (1. Yamaguchi University, 2. Nagoya Institute of Technology)
[C-212P]Effects of Lipid Species and Membrane Composition on Lipid Translocation by the Lipid Scramblase TMEM16F
○Sora Nagata1, Teppei Yamada1, Teturo Nagai2, Wataru Shinoda2 (1. Graduate School of Environmental, Life, Natural Science and Technology, Okayama University, 2. Research Institute for Interdisciplinary Science, Okayama University)
[C-213P]Quantifying Free Energy Shift (ΔΔG) of KRAS(V45E)-RAF1 Complex Using Free Energy Perturbation Method
○Yehezkiel Vieri Polandos1, Kazutomo Kawaguchi1, Hidemi Nagao1 (1. Kanazawa Univeristy, Graduate School of Natural Science and Technology)
[C-214P]Guiding structure generation with cryo-EM images to recover conformations and their populations
○Tsuyoshi Kawai1,2, Yasuhiro Matsunaga1,2 (1. Saitama University, 2. RIKEN)
[C-215P]Implementation and Evaluation of Autodiff Molecular Dynamics on Application-Specific Processors
○Shuya Honishi1 (1. Graduate School of Information Science, University of Hyogo)
[C-216P]Free Energy Analysis of Cosolvent Addition Effects on the Polymer-Degrading Enzymes
○Hikaru Yamasaki1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[C-217P]Integrated analysis of hydrogen bonding and rotational dynamics in biocompatible polymers
○Kokoro Shikata1, Kang Kim2, Nobuyuki Matubayasi2 (1. Univ. of Toyama, 2. The Univ. of Osaka)
[C-218P]Development of the ML for Detecting Fast and Slow Dynamics in Protein Transitions using Transformer-based analysis.
○Rin Hirasawa1, Yoshihiro Kashiyama1, Shota Shimogochi1, Yuma Shiota1, Naoyuki Miyashita1,2 (1. Grad. Sch. of BOST, KINDAI Univ., 2. BOST, KINDAI Univ.)
[C-219P]Energy Correlation Analysis of Mitoxantrone Retention in SDS Micelles: Comparing Molecular Dynamics and 3D-RISM
○Mai Ukawa1, Takuya Takahashi1,2, Simon Hikiri2 (1. Graduate School of Life Sciences, Ritsumeikan Univ., 2. College of Life Sciences, Ritsumeikan Univ.)
[C-220P]Relationship Between Water Molecules in Triglycerides and Hydrolytic Stability
○Yuki Kitamura1, Ai Sunouchi2, Daisuke Isaka2, Shogo Tsujino2, Takahide Watanabe2, Kazushi Fujimoto1 (1. Kansai Univ., 2. The Nisshin OilliO Group, Ltd.)
[C-221P]Aggregation Phenomena of Magnetic Particles in Hagen-Poiseuille Flow under a Non-uniform Magnetic Field
○Takeru Yamanouchi1 (1. Suwa University of Science)
[C-222P]Influence of Metal–Polymer Interaction on Friction of Crystalline Polymers: A Coarse-Grained MD Study
○Yodai Tanabe1, Higuchi Yuji2, Washizu Hitoshi1 (1. Graduate School of Information Science University of Hyogo, 2. Research Institute for Information Technology, Kyushu University)
[C-223P]Analysis of Capsid Self-Assembly progress by Coarse-Grained Simulation
○Hiroki Miyao1, Kazutomo Kawaguchi2, Hidemi Nagao2 (1. Kanazawa Univ. Graduate School of Natural Science and Technology, 2. Kanazawa Univ. Institute of Science and Engineering)
[C-224P]Analysis of Hydrogen Adsorption on Stepped Pt Surfaces Using the Grand Canonical Monte Carlo Method
○Nao OHASHI1, Tatsushi IKEDA1, Akira NAKAYAMA1 (1. Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo)
[C-225P]Verification of the Reaction Coordinate for Free-Energy Calculations of Stalk Formation in Lipid Bilayers
○Ayuka Morita1, Jatin Soni2, Daniel Tianhou Zhang2, Wataru Shinoda2 (1. Grad. Sch. ELST, Okayama Univ., 2. RIIS, Okayama Univ.)
[C-226P]Interaction between hydrophilic polymers and small organic molecules in water
○Kirato Shimomiya1, Takuma Yagasaki1, Nobuyuki Matubayasi1 (1. UOsaka)
[C-227P]Understanding and Prediction of Interfacial Phenomena in Polymer Blends Using Coarse-Grained Molecular Dynamics
○Masahiro Kawano1, Yosuke Harada1 (1. Advanced Technology Research Laboratories, Innovation Center, Idemitsu Kosan Co., Ltd.)
[C-228P]Molecular Simulation of Oil-Selective Self-Assembly in Sodium Surfactin-Containing Cleansing Materials
○Kenshin Fuwa1, Itsuki Yoshida1, Naoya Osato1, Yoshihito Oda2, Masayoshi Miyamoto2, Yasuko Harada2, Noriyoshi Arai1 (1. Keio University, 2. G.K. CHANEL Research and Innovation)
[C-229P]Ab Initio Study of Water-Splitting Properties of Heteroatom-Doped Graphene
○Tomokazu Tokumoto1 (1. Mechanical Systems Engineering Program, Graduate School of Engineering and Science, University of the Ryukyus)
[C-230P]DFT-MD Simulation of the Acid Degradation Process of Hexahydrotriazine-Cured Adhesives
○Jun Kato1, Shuji Ogata1 (1. Graduate School of Engineering, Nagoya Institute of Technology)
[C-231P]Development of Free Energy Estimation and Thermodynamic Decomposition Methods Using Metadynamics and MBAR Method
○Takuya Hashimoto1 (1. ENEOS Holdings, Inc.)
[C-232P]Molecular Dynamics Simulation of Active-Passive Mixtures: Self-Organization Induced by Heterogeneous Motility
○Reo Arakaki1,2, Tetsuya Hiraiwa2, Akiyama Ryo1 (1. Kyushu University, 2. Academia Sinica)
[C-233P]Entanglement Dynamics of Semiflexible Polymer Brushes
○Shohtaro Takata1, Takahiro Murashima2, Takeaki Araki1 (1. Kyoto University, 2. Tohoku University)
[C-234P]Application of Symplectic Graph Neural Networks to Molecular Dynamics Simulation
○Kentaro Ashitate1, Kenji Yasuoka1, Linyu Peng1 (1. Keio University)
[C-235P]Liquid-liquid phase separation by naturally disordered proteins inside cells
○Mitsuba Shimode1, Kazutomo Kawaguchi1, Hidemi Nagao1 (1. KANAZAWA university)
[C-236P]Development of an Efficient Computational Method for Solvation Free Energy at the QM/MM Level
○Shuto Saeki1, Ryoma Kaji1, Yuuki Yamashita1, Takuma Yagasaki1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[C-237P]Application of Machine Learning for Bridge Functions in the Integral Equation Theory of Fluid Phase
○Qi Zhu1, Ryo Akiyama1 (1. Dept. of Chemistry Kyushu Univ.)
[C-238P]Application of Poiseuille flow to a Lennard-Jones monoatomic system with Pairwise Nosé-Hoover thermostat
○Satoshi Isogai1, Toru Yamada1, Yohei Morinishi1 (1. Nagoya Institute of Technology, Graduate School of Engineering)
[C-239P]Phase Separation Simulations Using a Polymer Coarse-grained Model Based on All-Atom MD Results
○Azuki Mizutani1, Tarun Maity1, Cheng Tan2, Yuji Sugita1,2 (1. RIKEN, PRI, 2. RIKEN, CPR)
[C-240P]Solvent search for structural polysaccharides through integrated molecular simulation and machine learning
○Shota Shindo1, Yu Kaneko2, Takuya Uto3 (1. Graduate School of Engineering, University of Miyazaki, Nishi 1-1 Gakuen-Kibanadai, Miyazaki, Japan, 2. Digital Strategy Center, Daicel Corporation, 3-1 Ofuka-cho, Kita-ku, Osaka, Japan, 3. Faculty of Engineering, University of Miyazaki, Nishi 1-1 Gakuen-Kibanadai, Miyazaki, Japan)
[C-241P]Investigation of polymorphic transition processes in glycine crystals using the AFIR method
○Kanami Sugiyama Sugiyama1,2, Hirofumi Sato1,3 (1. Kyoto Univ., 2. NII, 3. FIFC, Kyoto Univ.)
[C-242P]Optimization of Parameters for Molecular Simulation Models Using Differentiable Computing
○Kazuki Yuda1 (1. Saitama University)
[C-243P]Statistical mechanics of active matter: steady-state distribution and Green--Kubo formula
○Akira Yoshimori1 (1. Dep. of physics, Niigata Univ.)
[C-244P]Analysis of Proton Transport Mechanisms under Strongly Acidic Conditions
○Yuki Imoto Imoto1, Kazushi Fujimoto1 (1. Kansai University)
[C-245P]Analysis of Solid–Liquid Adhesion Based on a Theory of Solvation
○Hidekazu Kojima1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[C-246P]Local Structure of Argyrodite Dislocation Cores and Its Effect on Ionic Conductivity: ML-MD Study
○Shota Mori1, Ryo Kobayashi1 (1. Nagoya Institute of Technology)
[C-247P]Molecular Dynamics Analysis of Viscous Behavior in Diisostearyl Malate Structural Isomers
○Yuko Anda1,2, Fan Meng2, Naoko Hanada1, Hiroaki Koyama1, Keiichi Oyama1, Noriyoshi Arai2 (1. The Nisshin OilliO Group, Ltd., 2. Department of Mechanical Engineering, Keio University)
[C-248P]Analysis for Structure and Electronic States of One-dimensional Moiré Superlattices in Twisted Bilayer TMDs
○Hayato Tateishi1, Takuto Kawakami2, Mikito Koshino3, Koichiro Kato1 (1. Department of Applied Chemistry, Kyushu University, 2. Fukushima Medical University, 3. Institute for Solid State Physics)
[C-249P]Comprehensive Evaluation of Oxidation Resistance for Tertiary Phosphines Using uMLIP-Aided MD Simulation
○Yuri Asai1, Toshiya Sato2, Uika Koshimizu1, Yuji Hakozaki1, Kenshin Takei3, Kazuki Mori3, Shunsaku Yasumura3, Tatsushi Ikeda3, Yoshihiro Yayama1 (1. ENEOS Holdings, Inc., 2. ENEOS Corporation, 3. The University of Tokyo)
[C-250P]All-Atom MD Analysis of Phase Transitions of Thermotropic Liquid Crystals
○Hideto Ueta1, Kohei Yoshikawa1, Ryo Okabe1, Ryoma Kaji1, Kento Kasahara1, Kim Kang1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[C-251P]Development of Reactive Molecular Dynamics for Property Prediction of Cross-Linked Polymers
○Minoru Hoshino1, Masaru Yamasaki1, Ryohei Kondo1, Yoshitomo Ishiguro1, Yohei Okoda1, Kumpei Yamada1 (1. Resonac Corporation)
[C-252P]Comparing electric- and color-field-driven ab initio NEMD for ion transport in a solid electrolyte
○Erwin Rait1, Dan Ito1, Ryoma Sasaki1, Michiel Sprik1,2, Yoshitaka Tateyama1 (1. Institute of Science Tokyo, 2. University of Cambridge)
[C-253P]Accuracy and Long-Time Behavior of Geometric Numerical Integrators for the Damped Kubo Oscillator
○Kazutaka Yamada1, Gianluca Frasca Caccia2, Linyu Peng1, Noriyoshi Arai1, Kenji Yasuoka1 (1. Keio Uni., 2. University of Salerno)
[C-254P]Spatial Correlation between Heat Flux and Molecular Motion in Liquids
○Hiromu Kobayashi1, Yoshiki Ishii2, Norikazu Ohtori3 (1. Grad. Sch. Sci. & Tech., Niigata Univ., 2. Sch. Eng., Kitasato Univ., 3. Fac. Sci., Niigata Univ.)
[C-255P]Chemical Reaction Modelling of Carbon Fiber Production for MC/MD Hybrid Simulation
○Shinya Hirose1, Issei Shimizu, Mizuki Sumita, Bunta Kishimoto, Mitsuhiro Matsumoto1 (1. Kyoto University)
[C-256P]Molecular Dynamics Simulation of Adatom Migration near Vacancy-Pit Edges on Tungsten Surfaces for Plasma-Facing Material
○Wei Quan1,2, Arimichi Takayama2,1, Atsushi M Ito2,1 (1. SOKENDAI, 2. National Institute for Fusion Science)
[C-257P]Development of a PIHMC Method Combining Machine Learning Interatomic Potentials with DFT Calculations
○Ryosuke Noda1, Kazuaki Kuwahata2,1, Tomomi Shimazaki1, Masanori Tachikawa1 (1. YOKOHAMA CITY UNIVERSITY, 2. Science Tokyo)
[C-258P]SPH Analysis of Sliding-Direction Anisotropy under Dry Sliding Conditions with a Focus on Surface Texture
○Akinori Fujita1, Kaito Nomura1, Natsuko Sugimura2,1, Hitoshi Washizu1 (1. University of Hyogo, 2. National Institute of Technology, Kagoshima College)
[C-259P]Core-Shape Effects on Structure Formation and Mechanical Response in Polymer-Grafted Nanoparticle Assemblies
○Arata Kuroishi1, Yusei Kobayashi1,2, Masashi Yamakawa1,2 (1. Kyoto Institute of Technology, 2. High-Performance Simulation Research Center)
[C-260P]Effect of Wall Anisotropy on the Alignment of Rod-Like Molecules: Analysis of Microstructure in a Confined Space
○Sasuke Sugino1, Ryo Akiyama1 (1. Kyushu University Graduate School of Science)
[C-261P]Developing Active Learning Methods for Machine-Learning Potentials to Accelerate PIMD Simulations
○Kodai Inoue1, Kazuaki Kuwahata2, Tomomi Shimazaki1, Masanori Tachikawa1 (1. YOKOHAMA CITY UNIVERSITY, 2. Science Tokyo)