Session Details
[PA]Poster A
Mon. Dec 7, 2026 4:00 PM - 5:00 PM JST
Mon. Dec 7, 2026 7:00 AM - 8:00 AM UTC
Mon. Dec 7, 2026 7:00 AM - 8:00 AM UTC
Poster (Hall 3, Exchange Hall)
[A-101P]Monte Carlo sampling challenges for high-aspect-ratio hexagonal plate-like magnetic particles
○Kazuya Okada1, Seiya Suzuki2 (1. Saitama Institute of Technology, 2. National Institute of Technology, Matsue College)
[A-102P]Free Energy Calculation Method Based on Enhanced Sampling of Diverse Protein Conformations Predicted by AI models
○Toma Aoki1, Ryuhei Harada2 (1. School of Life and Environmental Sciences, University of Tsukuba, 2. Center for Computational Sciences, University of Tsukuba)
[A-103P]Computational Modeling of Polyamide Formation on Nanostructured Modified Graphene Surfaces
Yukun Bai1, ○Naoki KISHIMOTO2 (1. Graduate School of Science, Tohoku University, 2. Institute for Excellence in Higher Education, Tohoku University)
[A-104P]Stabilizing Effect of Amino Acids on Protein Dispersions
○Takahiro Fujii1, Ryuhei Harada1 (1. University of Tsukuba)
[A-105P]MD simulation: tail unsaturation effect on monoglyceride monolayer and oil-water interfacial tension
○Ryoichi Sato1, Tsukagoshi Shiori2, Tanaka Leo2, Arai Noriyoshi1 (1. Keio University, 2. Milk Science Research Institute, MEGMILK SNOW BRAND Co., Ltd.)
[A-106P]Development of Coarse-grained Model of Choesterol for Phase behavior of Biological Membranes
○Hideto Tsubouchi1, Ugarte La Torre Diego1,2, Azuki Mizutani2, Yuji Sugita1,2 (1. The University of Tokyo, 2. RIKEN)
[A-107P]Relation between Replica Number and calculation efficiency in PaCS-MD in potential space.
○Kazuki Tanaka1, Akio Kitao1 (1. Science Tokyo)
[A-108P]Pore Formation Threshold and Size in Oxidized Phospholipid Membranes: A Coarse-Grained MD Study
○Naoto Haseyama1, Takashi kei Saito1 (1. akita prefectural university)
[A-109P]MD Study of the Origin of Millimeter-Wave Absorption in Superionic Conductors and Ionic Liquids
○Teruyoshi Awano1, Toshiharu Takahashi2, Arimitsu Shikoda1 (1. Tohoku Gakuin University, 2. Kyoto University)
[A-110P]Anticancer Drug Action Mechanisms on FGFR Mutants Using Molecular Dynamics Simulations
○Nanami Wada1 (1. Graduate School of Tokyo University of Science)
[A-111P]Analysis of the Interaction between FUS (IDR) and Its Nuclear Import Receptor Kap-β2 Using MD Simulations
○Eisuke Tamura1 (1. Institute of Science Tokyo)
[A-112P]Molecular Dynamics Simulations on the Effects of General Anesthetics on Biomembrane Ordered Structures
○Daichi Iwata1, Kazuki Okazawa2,3, Yasuteru Shigeta3, Mitsuo Shoji3 (1. Graduate School of Science and Technology, University of Tsukuba, 2. Institute of Pure and Applied Sciences, University of Tsukuba, 3. Center for Computational Sciences, University of Tsukuba)
[A-113P]Structurral similarity between superionic phase and molten phase in RbAg4I5
○Shuta Tahara1, Hironori Shimakura2 (1. Chukyo University, 2. Ishikawa Prefectural University)
[A-114P]Molecular Dynamics Simulation of Amyloid-β Variants Associated with Early-Onset Alzheimer's Disease
○Joe Mori1,2, Satoru G Itoh3, Hisashi Okumura1,2,4 (1. The Graduate University for Advanced Studies, 2. Institute for Molecular Science, 3. Josai University, 4. Exploratory Research Center on Life and Living Systems)
[A-115P]Development of a Hybrid Monte Carlo Method Based on a Generalized Coupling Heat Bath
○Hibiki Rokugawa1, Shinichi Miura1 (1. Kanazawa University)
[A-116P]Closed-Loop AI Agent-Driven Design of Highly Selective BRD4-BD1 Small Molecule Inhibitors
○Wenjiao Cheng1, Tohru Terada1, Hajime Sato1 (1. Graduate School of Agricultural and Life Sciences, The University of Tokyo, Department of Biotechnology, Computational Biology Laboratory)
[A-117P]Exploring the transition path diversity of biomolecules using the Direct MaxFlux method
○RUISI ZOU1, Koda Shin-ichi3, Mori Toshifumi2 (1. Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, 2. Graduate School of Engineering, Kyoto University, 3. Institute for Molecular Science)
[A-118P]A theory of state-to-state transitions for membrane permeation dynamics
○Yuuki Yamashita1, Ryo Okabe1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[A-119P]Mesoforge: An end-to-end Suite for Optimizing Coarse-Grained Force Fields
○Hodaka Mori Mori1, Tomoya Shiota1, Bai Zhen1, Mizuki Takemoto1, Shunsuke Tonogai1 (1. Preferred Networks)
[A-120P]Free Energy Analysis of Protein Refolding in the Presence of Ionic Liquids.
○Mototakashi Chin1, Stefan Hervø Hansen1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. The university of Osaka.)
[A-121P]Multiscale Modeling of Charge Carrier Mobility in Organic Mixed Ionic–Electronic Conductors
○Bowen Xiao1, Zhanglei Gao1, Naoki Kishimoto1 (1. Tohoku university Science department)
[A-122P]Theoretical Elucidation of Ethane Hydrogenolysis Mechanism Based on Free Energy Landscape
○Kenshin Takei1, Tatsushi Ikeda1, Akira Nakayama1 (1. Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo)
[A-123P]Analysis of Grotthuss Conduction Based on Optimal Transport Theory and Decomposition of Polarization Changes
○Nobuaki Kikkawa1, Kutana Alexander2, Ryoji Asahi2, Ryosuke Jinnouchi1 (1. Toyota Central R&D Labs., Inc., 2. Nagoya University)
[A-124P]Bubble Nucleation and Interfacial Water Behavior on Grooved Surfaces during Nanoscale Boiling
○Fan Meng1, Jialong Liu2, Noriyoshi Arai1 (1. Keio University, 2. Beijing University of Chemical Technology)
[A-125P]Comparison of the Liquid Structures of Pyruvic Acid and Methyl Pyruvate
○Hironori Shimakura1, Shuta Tahara2, Koji Ohara3,4 (1. Ishikawa Prefectural University, 2. Chukyo University, 3. Shimane University, 4. JASRI)
[A-126P]Effects of Polarization on Intramolecular and
Aggregated Structures of PFAS
○Koki Tanaka1, Tomoko Mizuguchi1 (1. Kyoto Institute of Technology)
[A-127P]Coverage-Dependent Hydrogen-Bond Rearrangement at Polymer–SAM Interfaces under Cyclic Deformation
○Toyoshi Yoshida1, Takuya Kuwahara1 (1. Osaka Metropolitan University)
[A-128P]Structure and dynamics of water coexisting with PMEA and PMPC
○Hikaru Higuchi1, Tomoko Ikeda-Fukazawa1 (1. Meiji University)
[A-129P]Theoretical study of binding free energy shift of protein complexes
○Kazutomo Kawaguchi1, Hidemi Nagao1 (1. Kanazawa University)
[A-130P]Cooperative Aggregation Behavior of Polymer Chains in Water in Response to Temperature Changes
○Sho Oshige1, Hikaru Higuchi1, Tomoko Fukazawa1 (1. Meiji University)
[A-131P]Computational design and simulation of an antidote to pufferfish poison
○Yoshiyuki Matsuura1, Itsuki Uchiyama1 (1. International University of Health and Welfare)
[A-132P]Structure and Impact Behavior of Ionic Liquid Aqueous Nanodroplets on Solid Surfaces
○Sota Inoue1, Takahiro Koishi1 (1. Univ. Fukui)
[A-133P]Simulation of the adsorption of drug molecules on cellulose Iβ surface by molecular dynamics method
○Daichi Hayakawa1, Chihiro Sato1, Yuki Kaneko1, Yurie Watanabe1, Hiroaki Gouda1 (1. Showa Medical University)
[A-134P]Elucidation of anion transport within a crosslinked polymer electrolyte membrane using all-atom MD simulation
○Ryo Okabe1, Manabu Tanaka2, Takuma Yagasaki1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. The University of Osaka, 2. Tokyo Metropolitan University)
[A-135P]Effects of high-frequency moduli on shear and bulk viscosities of water-methanol mixtures
○Tsuyoshi Yamaguchi1 (1. Nagoya University)
[A-136P]Pair distribution function in triblock Janus particles systems
○Takashi Hirayama1, Takamichi Terao2 (1. Graduate School of Natural Science and Technology, Gifu university, 2. Faculty of Engineering, Gifu university)
[A-137P]Amino Acid Membrane Permeation Simulations Using gREST-ABMD
○Shingo Ito1, Diego Ugarte La Torre2, Yuji Sugita2 (1. RIKEN・R-CCS, 2. Univ. of Tokyo)
[A-138P]Molecular dynamics simulation of an EG/water mixture with dispersed gold nanoparticles
○Yuto Nio1, Masaaki Misawa1 (1. Fukuoka Institute of Technology)
[A-139P]Million-Particle Protein Condensate Simulations on a Single GPU: OpenACC Acceleration of GENESIS ATDYN
○Cheng Tan1, Jaewoon Jung1,3, Diego Ugarte La Torre2, Yuji Sugita1,2,3 (1. RIKEN Center for Computational Science, 2. University of Tokyo, 3. RIKEN Pioneering Research Institute)
[A-140P]Mechanism of spontaneous curvature in molecular assemblies
○Yuhei Yamada1, Hiroki Hanayama2, Shiki Yagai2,3 (1. Grad. Sch. of Sci. and Eng., Chiba Univ., 2. Grad. Sch. of Eng., Chiba Univ., 3. IAAR, Chiba Univ.)
[A-141P]Parameterization of Lipid–Protein and Intramembrane Protein–Protein Interactions in iSoLFv2 Using Bayesian Optimization
○Diego Renato Ugarte La Torre1,2, Yuji Sugita1,2,3 (1. The University of Tokyo, 2. RIKEN Center for Computational Science, 3. RIKEN Pioneering Research Institute)
[A-142P]Theoretical Study of Structural and Conformational Isomer Effects on Positron–Molecule Binding in Alkanes
○Miu Ashiba1, Daisuke Yoshida2, Yukiumi Kita1, Tomomi Shimazaki1, Toshiyuki Takayanagi3, Masanori Tachikawa1 (1. Yokohama City University, 2. NanoFrontier Co., 3. Saitama University)
[A-143P]Development of AI Methods to Elucidate the Nonlinear Dynamics and Allosteric Control Mechanisms of Proteins
○Yasushige Yonezawa1 (1. Kindai University Institute of Advanced Technology)
[A-144P]Prediction of Segmental Mobility in Polymer Melts via Deep Learning and Physical Interpretation through XAI
○Kazuki Yamauchi1, Yuhi Sakamaki, Kohei Yoshikawa1, Kang Kim1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[A-145P]Local-number-density correction for universal MLIPs: condensed-phase densities without retraining
○Shunsuke Mieda1 (1. Asahi Kasei corporation)
[A-146P]Development of a grand canonical MD method for solute density control via a virtual semipermeable membrane
○Yuya Kawai1, Tomonori Hirano1, Akihiro Morita1 (1. Graduate School of Science, Tohoku University, Japan)
[A-147P]One uniform protocol for charge-changing relative binding free energies: bulk-referenced co-alchemical ions
○Yoshiaki Tanida1 (1. Xeureka Inc.)
[A-148P]Characterization of Plastic Rearrangements in Silica Glass Using Persistent Homology
○Fuya Katsuyama1, Kumpei Shiraishi2, Emi Minamitani2 (1. Graduate School of Engineering Science, The University of Osaka, 2. SANKEN (The Institute of Scientific and Industrial Research; ISIR), The University of Osaka)
[A-149P]Molecular Dynamics Study of Surface Tension Reduction by Polyglycerol Monolaurates and Headgroup Effects
○Kotaro Iwasaki Iwasaki1,2, Hiromi Baba1,2, Nobuyuki Matubayasi2 (1. Maruho Co., Ltd., 2. The University of Osaka)
[A-150P]Universal Behavior of Low-Frequency Vibrational Modes near Plastic Rearrangements in Amorphous Solids
○Shun Nishiwaki1, Kumpei Shiraishi2, Emi Minamitani2 (1. Graduate School of Engineering Science, The University of Osaka, 2. SANKEN (The Institute of Scientific and Industrial Research; ISIR), The University of Osaka)
[A-151P]Trap potential field shaped by optical tweezers with a line beam: Comparison between theory and experiment
○JOHANN ANAS1, Ken-ichi Amano1, Iker Gómez-Viloria2 (1. Meijo Univ, 2. Basque Univ)
[A-152P]Mechanistic Analysis of the Photoresponse of AppA BLUF Using the Direct Max Flux Method and MD Simulations
○Shin Imamura1, Ruisi Zou2, Hirofumi Sato1,3, Toshifumi Mori1 (1. Kyoto University, 2. Kyushu University, 3. Fukui Institute for Fundamental Chemistry, Kyoto University)
[A-153P]Generation and Evaluation of Glass Structures Using Generative AI
○Koki Oda1, Hayato Shiba1 (1. Univ. of Hyogo)
[A-154P]Necking Dynamics during Liquid Jet Breakup in Water Ejection from a Nano Nozzle
○Yuya Matsuoka1, Takahiro Koishi1 (1. Fukui Univ.)
[A-155P]Evaluation of CO2 partial pressure in CO2 absorption reaction by means of Kirkwood-Buff theory
○Yuki Yokoyama1, Keiji Yasuda1, Tsuyoshi Yamaguchi1 (1. Nagoya Univ.)
[A-156P]Formation Process and Polymorph Selection of High-P SiO2 Phases via Shock Compression: MLMD Analysis
○Keisuke Takeda1, Ryo Kobayashi1 (1. Nagoya Institute of Technology)
[A-157P]Molecular Dynamics Analysis of Crystal Growth at Solid–Liquid Interfaces in Si-Based Systems under Shear Flow
○Ryo Maeda1, Katsuaki Tanabe1, Souta Miyamoto1 (1. Energy Process Engineering Lab, Department of Chemical Science and Engineering, Kyoto University)
[A-158P]Prediction of Transport Properties of NaCl Aqueous Solutions Using Machine Learning Potentials
○Yutaro Horie1, Tatsushi Ikeda1, Akira Nakayama1 (1. Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo)
[A-159P]Development of Molecular Dynamics Methods on Cerebras WSE for Long-Duration Simulations of Glass-Like Materials
○Daiki Kokuno1, Hayato Shiba1 (1. Graduate School, University of Hyogo)
[A-160P]Machine Learning Molecular Dynamics Analysis of the Deformation Mechanisms of Antigorite
○Sakuto Taya1, Ryo Kobayashi1, Kenji Kawai2, Ikuchi Funahashi2, Seitaro Yazawa2 (1. Nagoya Institute of Technology, 2. University of Tokyo)
[A-161P]Effects of Thermal Vibrations of a Solid Surface on Water-Droplet Impact Behavior
○Tomoya Miysato1, Takahiro Koishi1 (1. Fukui Univ.)