Session Details
[PB]Poster B
Mon. Dec 7, 2026 5:10 PM - 6:10 PM JST
Mon. Dec 7, 2026 8:10 AM - 9:10 AM UTC
Mon. Dec 7, 2026 8:10 AM - 9:10 AM UTC
Poster (Hall 3, Exchange Hall)
[B-101P]Binding Free Energy Analysis of PFAS and β-Cyclodextrin Using Molecular Dynamics Simulations
○Hiraku Oshima1 (1. Graduate School of Science, University of Hyogo)
[B-102P]All-Atom MD Analysis of Structures and Cosolvent Effects in Random Aggregation of Peptides
○Shusuke Koyama1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Osaka Univ.)
[B-103P]Development of an Infrastructure for Collecting and Sharing Molecular Dynamics Simulation Data Using HPCI Storage
○Chigusa Kobayashi1, Hidetomo Kaneyama1, Hiroshi Harada1, Toshihiko Kai1, Yuji Sugita1,2,3, Yasuhiro Matsunaga1,4 (1. RIKEN, R-CCS, 2. RIKEN, CPR, 3. Univ. Tokyo, 4. Saitama Univ.)
[B-104P]All-Atom Reconstruction of Coarse-Grained RNA Structures Using a Diffusion Model
○Ryu Sakuma1,2, Diego Ugarte La Torre3,4, Shun-ichi Ishiuchi2, Yuji Sugita1,3,4 (1. RIKEN Pioneering Research Institute, 2. School of Science, Institute of Science Tokyo, 3. Graduate School of Science, The University of Tokyo, 4. RIKEN Center for Computational Science)
[B-105P]MLFF-Assisted ReaxFF Development for Transesterification Reactions
○ZHE ZHU1, Kazushi Fujimoto2 (1. Kansai Univ., ORDIST, 2. Kansai Univ., Faculty of Chem., Mater. and Bioeng.)
[B-106P]Unraveling the Molecular Determinants of Pore Formation in Membrane-Disrupting Peptides
○Miki Ohno1, Yoshimasa Kawaguchi2, Hisaaki Hirose2, Shiroh Futaki2, Wataru Shinoda1,3 (1. Okayama Univ. Grad. Sch. Env., Life, Nat. Sci. & Tech., 2. Kyoto Univ. Inst. Chem. Res., 3. Okayama Univ. Res. Inst. Interdiscip. Sci.)
[B-107P]Prediction of Tensile Fracture in Filler-Filled Composite Models via Machine Learning
○Shota Arai1, Yuki Takayama2, Takashi Yoshidome1 (1. Dep. of Appl. Phys., Tohoku Univ., 2. SRIS Tohoku Univ.)
[B-108P]Molecular Dynamics of Human Perforin-1 Diffusion on Cholesterol-Containing Membranes
○Yuri Kasubuchi1, Ryuhei Harada2 (1. Degree Programs in Life and Earth Sciences, Graduate School of Science and Technology, University of Tsukuba, 2. enter for Computational Sciences, University of Tsukuba)
[B-109P]First-Principles Calculations of Hydrogen on Platinum Surfaces and Development of a Machine-Learning Force Field
○Takehiro Kanazawa1, Satoshi Yasuda1, Motoyuki Shiga1 (1. Japan Atomic Energy Agency)
[B-110P]Targeting the Intrinsically Disordered region of PTP1B to Elucidate the Allosteric Inhibition Mechanism
○Koki Yano1, Ikki Yasuda1,2, Yoshinori Hirano1, Kenji Yasuoka1 (1. Keio University, 2. University of Copenhagen)
[B-111P]The role of solvent in DNA hydrolysis with a protein
○Masayuki Irisa1 (1. School of Computer Science and Systems Engineering, Kyushu Institute of Technology)
[B-112P]Auto-WHATMD : Automated Wasserstein-based High-dimensional Analysis of
Trajectories from Molecular Dynamics
○Sosuke Asano1, Ikki Yasuda2,3, Katsuhiro Endo4, Yoshinori Hirano1, Kenji Yasuoka3 (1. Graduate School of Science and Technology, Keio University, 2. University of Copenhagen, 3. Keio University, 4. National Institute of Advanced Industrial Science and Technology)
[B-113P]Machine-Learning Molecular Dynamics: Force-Field Model Comparison and Parallel Implementation
○Hana Kinoshita1, Hayato Shiba1 (1. University of Hyogo)
[B-114P]All-atom MD simulation study of model drugs in chemically cross-linked poly(vinyl alcohol) hydrogels
○Yuta Daito1, Ryo Okabe1, Kento Kasahara1, Takuma Yagasaki1, Nobuyuki Matubayasi1 (1. Osaka Univ.)
[B-115P]Exploring Improvements to the Swap Monte Carlo Method for Glasses Using Machine Learning
○Yusuke Maeda1, Hayato Shiba1 (1. University of Hyogo)
[B-116P]Application and Evaluation of the Fragment Molecular Orbital Method for in Silico Screening
○Yuki Hikimoto1, Shuhei Miyakawa1, Yu-Shi Tian1, Daisuke Takaya1, Kaori Fukuzawa1 (1. The University of Osaka)
[B-117P]MLFF-Aided Nonequilibrium Molecular Dynamics Method for Vibrational Sum Frequency Generation Spectroscopy
○Hyuga Kato1, Yuki Nagata2, Hajime Kimizuka1, Tatsuhiko Ohto1 (1. Graduate School of Engineering, Nagoya university , 2. Max Planck Institute for Polymer Research)
[B-118P]Elucidating the Voltage-Dependent Gating Mechanism of Plant CNG Channels
○Guangyao Sun1, Hiroshi Watanabe1, Haruyuki Nakano1 (1. Kyushu University)
[B-119P]Numerical Calculations of Hard-Sphere Systems Using Dynamical Density Functional Theory
○Yuzuki Mito1 (1. Graduate School of Science and Technology, Niigata University)
[B-120P]Nonadiabatic Chemical Reactions with Nuclear Quantum Effects: Methodological extensions to Ring-Polymer Molecular Dynamics
○Victor Suarez1, Ziying Cao1, Joshua Kretchmer2 (1. Georgia Tech PhD Student, 2. Georgia Tech Professor)
[B-121P]Machine-Learning MD Analysis of Ion Diffusion and Dynamic Heterogeneity in Alkali Silicate Glasses
○Rikuta Nozawa1, Shiraishi Kumpei1, Minamitani Emi1 (1. SANKEN)
[B-122P]Effect of Bond Length on Orientational Entropy and Diffusion of Model Diatomic Molecules in Cavities
○Toshihito Ohashi1, Yoshinori Tamai1 (1. Fukui Univ.)
[B-123P]Analysis of the Mechanism of Polyelectrolyte Penetration into Mesopores During the Drying Process
○Tomoyuki Kinjo1, Ryosuke Jinnouchi1 (1. Toyota Central R&D Labs., Inc.)
[B-124P]Rotational Dynamics of OCS Molecules Doped into Helium Clusters
○Keito Uchida1, Koki Kyushi1, Shinichi Miura2 (1. Kanazawa University Graduate school, 2. Kanazawa Univ.)
[B-125P]Dissociation Pathway Analysis of HEL–VHH Antigen–Antibody Complex via Weighted Ensemble Molecular Dynamics
○Hiroshi Fujisaki1, Kei Moritsugu2, Takefumi Yamashita3 (1. Nippon Medical School, 2. Osaka Metropolitan Univ., 3. Hoshi Univ.)
[B-126P]CGMD Simulations of the Interfacial Structure and Mechanical Response of Pickering Emulsions
○Sota Doniwa1, Yusei Kobayashi1, Masashi Yamakawa1 (1. Kyoto Institute of Technology)
[B-127P]Aggregation Phenomena in Spherical Particles with a Particle Size Distribution of Multiple Peaks
○Seiya Suzuki1 (1. National Institute of Technology, Matsue College)
[B-128P]MD Simulations of the Physical Adsorption of Figure-8-Shaped Poly(ethylene glycol) onto Gold Nanosheet Surfaces
○Sota Arima1, Takuto Kobayashi2, Jyo Tazuke1, Takuya Yamamoto3, Shin-ichiro Sato3 (1. Grad. School Chem. Sci. Eng., Hokkaido Univ., 2. Sch. Eng., Hokkaido Univ., 3. Fac. Eng., Hokkaido Univ.)
[B-129P]An Attempt at Reversible Computation for Molecular Simulation
○Hiroaki Murata1, Taiyo Hayashi1, Mitsuhiro Matsumoto1 (1. Kyoto University)
[B-130P]Protein Corona Formation and Structural Dynamics of α-Synuclein on Nanoplastics
○Yuna Karube1, Takaharu Mori1 (1. Tokyo University of Science)
[B-131P]Coarse-Grained Molecular Simulation of Relaxation Behavior in Terminally Charged Triblock Copolymer Networks
○Hsiang Yuan Chen1 (1. Graduate School of Science and Technology, Keio University)
[B-132P]Molecular Dynamics Study of the Rotational Behavior of Aptamer-Based Fluorescent Molecular Sensors
○Kohei Hashimoto1, Sota Arima1, Manabu Tokeshi2, Takuya Yamamoto2, Shinichiro Sato2 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, 2. Faculty of Engineering, Hokkaido University)
[B-133P]Analysis of local ordered structures in polymer crystallization using coarse-grained molecular dynamics
○Fumiki Takano1, Masaki Hiratsuka2, Kazuaki Z. Takahashi1 (1. AIST, 2. Kogakuin Univ.)
[B-134P]Molecular Origins of Intermolecular Vibrational Sum-Frequency Generation Spectrum of Water
○Masaki Kondo1, Taichi Inagaki1, Miho Hatanaka1,2 (1. Graduate School of Science and Technology, Keio University, 2. Institute for Molecular Science)
[B-135P]An Attempt at Reversible Computation for Molecular Simulation
○Taiyo Hayashi1, Hiroaki Murata1, Mitsuhiro Matsumoto2 (1. Mechanical and Systems Engineering Course, Undergraduate School of Engineering Science, Faculty of Engineering, Kyoto University, 2. Thermal Physics Engineering Laboratory, Department of Mechanical Engineering and Science, Graduate School of Engineering, Kyoto University)
[B-136P]Analysis of the nucleation process of paracetamol using all-atom molecular dynamics simulations
○Taiki Ishida1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[B-137P]Numerical Modelling of Anisotropic Nano-crystalline Materials
○Keitaro Nakamura1, Liu Yaqi1, Moeka Sato1, Mitsuhiro Matsumoto1, Nobuhiko Kajinami2, Manabu Iwakawa2, Misaki Hanaoka2 (1. Kyoto Univ., 2. Mitsubishi Electric Corporation)
[B-138P]Effect of Molecular Stiffness on Self-Assembly of Ring-Containing Amphiphilic Molecules
○Itsuki yoshida1 (1. Keio University, Faculty of Science and Technology)
[B-139P]Exploring Thermodynamic and Dynamic Relationships in Glasses Using Deep Learning
○Kohei Yoshikawa1, Kang Kim1, Matubayasi Nobuyuki1 (1. Graduate School of Engineering Science, The University of Osaka)
[B-140P]MD Analysis of Physicochemical Factors Governing Amorphous Stability of Drugs in Polymers
○Fuhito Sonobe1, Hidekazu Kojima1, Takuma Yagasaki1, Kazuo Yamada1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[B-141P]Molecular Dynamics Simulation on Photoreceptor Membrane Proteins
○Kotone Nishiyama1, Sayaka Ohashi2, Shun Yokoi3, Hideaki Kato4,5, Kota Katayama2,6, Ayori Mitsutake1 (1. Physics Program, Graduate School of Science and Technology, Meiji University, 2. Department of Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology, 3. International Institute for Integrative Sleep Medicine, University of Tsukuba, 4. Research Center for Advanced Science and Technology, University of Tokyo, 5. Graduate School of Arts and Sciences, University of Tokyo, 6. OptoBioTechnology Research Center)
[B-142P]Comparison of the effect of conservation laws on transference numbers of battery electrolytes
○YURIAN TOCHINSKI1, RYOMA SASAKI1, YOSHITAKA TATEYAMA1 (1. Institute of Science Tokyo)
[B-143P]Molecular design of exciton-based quantum gates
○Yoshiteru Yonetani1 (1. QST)
[B-144P]Molecular Dynamics Analysis of Electric-Field Response and Long-Range Segregation Mechanisms in Epoxy Adhesives
○Shugo Jinda1, Shuji Ogata1 (1. Grad, Sch, Eng,, Nagoya Inst, Tech,/)
[B-145P]pH-Dependent Free Energies and Molecular Mechanism of Insulin Fibrillation from Protonation Ensemble Statistics
○Stefan Hervø Hansen1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[B-146P]Simulation of Nanofluids Using Reactive Molecular Dynamics
○Yuki Yoshimura1 (1. Fukuoka Institute of Technology)
[B-147P]Machine-learning potentials with built-in electrochemical thermodynamics
○Yu Miyazaki1, Nanako Ishihara1, Kaoru Hisama1 (1. Preferred Networks, Inc.)
[B-148P]Centrifugal Separation Simulation of Nanoparticles of Two Species Using Brownian Ratchets and Wavy Channels
○Yurika Miyake1, Ken-ichi Amano1 (1. Meijo Univ.)
[B-149P]Study of Small-Molecule Permeability Based on Absorption-Site and Transition-State Analysis of Free-Energy Maps
○Ryo Omori1,2, Keiichiro Nomura1, Isamu Shigemoto1, Tomomi Shimazaki2, Susumu Okazaki2 (1. Daikin Industries, Ltd., 2. Yokohama City Univ.)
[B-150P]Local Stress Distribution Analysis during CO2 Foaming in Polycarbonate Using a Coarse-Grained Model
○Isato Harada1, Kentaro Taki2, Hajime Kimizuka1 (1. Nagoya Univ., 2. Kanazawa Univ.)
[B-151P]An analysis method of local entropy changes from atomic fluctuations
○Takashi Kojima1, Takafumi Ishii2, Yusuke Yasuda3, Kazushi Fujimoto4 (1. ENEOS Holdings, Inc., 2. Matlantis Corporation, 3. University of Tokyo, 4. Kansai University)
[B-152P]Local Molecular Relaxation and Growth-Induced Pore Formation during Vapor Deposition of Amorphous Solid Water
○Gakuto Kobayashi1 (1. Meiji University School of Science and Technology)
[B-153P]Dynamic Behavior and Reactivity of Carbocation Intermediates Revealed by Ab Initio Molecular Dynamics
○Iemasa Takeda1, Tohru Terada1,2, Hajime Sato1,2 (1. Computational Biology Laboratory, Department of Biotechnology, Graduate School of Agricultural and Life Sciences, The University of Tokyo, 2. CRIIM)
[B-154P]Symplectic Integrator for Non-conservative Systems: Application to a Damped Oscillator
○Ryohei TSURUMA1,2, Satoru G. Itoh3, Hisashi Okumura1,2,4 (1. IMS, 2. SOKENDAI, 3. Josai Univ., 4. ExCELLS)
[B-155P]Numerical Modelling of Silicon Grain Boundary for Boltzmann Transport Equation
○YAQI LIU1, Keitaro Nakamura1, Moeka Sato1, Mitsuhiro Matsumoto1, Nobuhiko Kajinami2, Misaki Hanaoka2, Manabu Iwakawa2 (1. Kyoto university, 2. Mitsubishi Electric Corporation)
[B-156P]Long-Time Tails and Vortex Pair Flow in Newtonian Event-Chain Monte Carlo for Two-Dimensional Hard Disk Systems
○Masahiro Miwa1, Masaharu Isobe1 (1. Nagoya Inst. Tech.)
[B-157P]Molecular Dynamics Analysis of Carbon Dioxide Separation Performance of Perforated Graphene Sheets
○Saki Takahashi1, Naonobu Kuribayashi1, Winarto Winarto2, Paul Edward Brumby1, Kenji Yasuoka1 (1. Keio University, 2. Brawijaya University)
[B-158P]Band-Gap Formation Mechanism in Amorphous Alumina: Machine-Learning Potential and First-Principles Analysis
○Yuuma Muranaka1, Ishii Fumiyuki2 (1. Graduate School of Natural Science & Technology, Kanazawa University, 2. Nanomaterials Research Institute, Kanazawa University)
[B-159P]Molecular Dynamics Simulation of Slip at a Solid–Fluid Interface
○Ippei Kato1, Michio Otsuki2, Susumu Goto1 (1. The University of Osaka, 2. Shimane University)
[B-160P]Automated Discovery of Functional Descriptors Using DPD Simulations and Machine Learning
○Genta Mochizuki1, Yuki Ishiwatari1 (1. Department of Mechanical Engineering, Faculty of Science and Technology, Keio University)
[B-161P]Theoretical Analysis of the Collapse of Inclined Beams Made of Wet Granular Materials
○Ryusuke Inoue1, Eiji Kuroki2, Syuichi Iwakiri3, Michio Otsuki2 (1. The University of Osaka, 2. Shimane University, 3. National Institute for Materials Science)