Session Details
[PD]Poster D
Tue. Dec 8, 2026 10:10 AM - 11:10 AM JST
Tue. Dec 8, 2026 1:10 AM - 2:10 AM UTC
Tue. Dec 8, 2026 1:10 AM - 2:10 AM UTC
Poster (Hall 3, Exchange Hall)
[D-201P]MD simulations of peptide molecules using a machine learning force field based on FMO calculations
○Yoshiharu Mori1, Shuhei Miyakawa2, Koji Okuwaki3, Yuto Komeiji2, Kaori Fukuzawa2, Teruki Honma4, Koichiro Kato5 (1. Kyushu Univ., 2. Univ. of Osaka, 3. JSOL, 4. RIKEN, 5. Kyushu University)
[D-202P]Effect of the Lipid Membrane Environment on the Conformational Stability of Ion Channels
○Kohsei Hagishita1, Eiji Yamamoto1 (1. Keio University)
[D-203P]Tensile-Strain-Induced Structural Transition in Organic Semiconductor Crystalline Thin Films and Its Mechanism
○Rikuo Suzuki1, Hiroyuki Matsui1 (1. ROEL, Yamagata University)
[D-204P]Effect of Amino Acid Modification Sites on the Dimerization Dynamics of Model Collagen
○Nanoka Ato1, Yoshihiro Kashiyama1, Yukimomo Kamano2, Kohei Nagai1,2, Koichi Morimoto1,2, Naoyuki Miyashita1,2 (1. Graduate School of Biology-Oriented Science and Technology, KINDAI Univerisity, 2. Biology-Oriented Science and Technology, KINDAI Univerisity)
[D-205P]Effective interactions between anions in electrolyte solutions and vibrational analysis of anion dimers
○Shoma Nagatomo1, Ryo Akiyama1 (1. Kyushu University)
[D-206P]ML/MM toolkit: end-to-end workflow from enzyme-substrate complexes to activation energies with MLIPs
○Takuto Ohmura1, Tohru Terada1 (1. Dept. of Biotechnol., Grad. Sch. of Agri and Life Science., The Univ. of Tokyo.)
[D-207P]Development of an automatic differentiation-based force-field optimization library for organic electrolytes
○Ryoma Sasaki1, Dan Ito1, Riku Kitano1, Yoshitaka Tateyama1 (1. Institute of Science Tokyo)
[D-208P]Prediction of Cyclic Peptide Membrane Permeability Using Implicit-Membrane MD and Machine Learning
○Mao Terai1, Takaharu Mori1 (1. Tokyo University of Science)
[D-209P]All-Atom MD Analysis of Molecular Assembly Structures and Transport Phenomena in Anion-Exchange Membranes
○Kazuya Okita1, Manabu Tanaka2, Kiyoshi Yagi1 (1. University of Tsukuba, Institute of Pure and Applied Sciences, 2. Tokyo Metropolitan University, Department of Applied Chemistry)
[D-210P]Analysis of Peptide–Odorant Interactions toward Understanding the Molecular Mechanisms of Odor Biosensing
○Kaho Shirakami1, Masaki Hiratsuka2, Takahisa Tanaka1, Yuhei Hayamizu3, Eiji Yamamoto1 (1. Keio Univ., 2. Kogakuin Univ., 3. Science Tokyo)
[D-211P]Interaction analysis between the ANTH domain and VAMP721 in plant endocytosis
○Kishikawa Ryunosuke1, Watanabe Hiroshi2, Nakano Haruyuki2 (1. Department of Chemistry, School of Science, Kyushu University, 2. Department of Chemistry, Faculty of Science, Kyushu University)
[D-212P]Analysis of Biomolecule Adsorption Properties onto Crystalline Cellulose Using Molecular Dynamics Simulations
○Koichiro Ishibashi1, Takeshi Serizawa2, Yoshiki Ishii3, Go Watanabe3 (1. Grad. Sch. of Science, Kitasato Univ. , 2. Sch. Mater. Chem. Tech., Sci. Tokyo, 3. Sch. of Front. Eng., Kitasato Univ.)
[D-213P]Theoretical study on the self-assembly structures of barbituric acid derivatives
○Kazuki Okazawa1, Yasuteru Shigeta1 (1. Univ. of Tsukuba)
[D-214P]Analysis of Pre-Reactive Structures of Deuterated Drugs in CYP2C9 Using Molecular Dynamics Simulations
○Yoshinori Imano1, Masanori Tachikawa1, Tomomi Shimazaki1, Mio Takakuwa1 (1. Yokohama City University)
[D-215P]Mechanism of Mg2+-Induced Stabilization in Adenylate Kinase Dynamics Elucidated by MOVE-DM3.4
○Yoshihiro Kashiyama1, Naoyuki Miyashita1,2 (1. Grad. Sch. of BOST KINDAI Univ., 2. BOST, KINDAI Univ.)
[D-216P]Structural Analysis of Lipid Nanoparticles Using FMO–DPD Coupled Simulations
○Naoko Konami1, Koji Okuwaki1,2,3, Yuji Mochizuki3,4, Kenjirou Higashi5, Takayuki Furuishi6, Etsuo Yonemochi7, Kaori Fukuzawa1 (1. Grad. Sch. Pharm. Sci., The Univ. of Osaka,, 2. JSOL, 3. Rikkyo Univ., 4. IIS, The Univ. of Tokyo, 5. Grad. Sch. Pharm. Sci., Chiba Univ., 6. Juntendo Univ., 7. International Univ. of Health and Welfare)
[D-217P]Metadynamics-Inspired Conformational Sampling of Proteins with AlphaFold 3
○Jun Ohnuki1, Kei-ichi Okazaki1 (1. Institute for Molecular Science)
[D-218P]Analysis of Structural Diversity and Stability of Transmembrane Helices in Lipid Bilayers
○Manato Suzuki1, Eiji Yamamoto1 (1. Keio Univ.)
[D-219P]Microscopic Mechanics of Autonomous Self-Healing in AP-Ethylene Copolymers.
○Tarun Maity1, Cheng Tan2, Kiyoshi Yagi1, Yuji Sugita1,2 (1. RIKEN Pioneering Research Institute (PRI), 2. RIKEN Center for Computational Science (RIKEN R-CCS, Kobe Campus))
[D-220P]Elucidating the Breakdown of the Cox–Merz Rule in Linear and Ring Polymer Melts
○Keishin Tsujino1, Yuhi Sakamaki1, Kang Kim1, Nobuyuki Matubayasi1 (1. The University of Osaka)
[D-221P]Molecular dynamics of interfacial heat transport in polymer-grafted nanoparticles
○Takahiro Ikeda1, Yusei Kobayashi2 (1. Center for the Possible Futures, Kyoto Institute of Technology, 2. Faculty of Mechanical Engineering, Kyoto Institute of Technology)
[D-222P]Development of a Hidden Markov Model-Based Method for Analyzing Reaction Events in Molecular Dynamics Trajectories
○Sei Tsukamura1, Hiromi Nakai1,2 (1. Grad. Sch. Adv. Sci. Eng., Waseda Univ., 2. WISE, Waseda Univ.)
[D-223P]Amyloid Formation at the Interface of Biomolecular Condensates Coupled with Changes in Condensate Morphology
○Kento Fujita1, Eiji Yamamoto1 (1. Keio Univ.)
[D-224P]Ab Initio Molecular Dynamics Simulations Using the Fragment Molecular Orbital Method
○Shuhei Miyakawa1, Yuto Komeiji1, Koji Okuwaki1, Yoshiharu Mori2, Koichiro Kato3, Tatsuya Nakano4, Yuji Mochizuki5, Kaori Fukuzawa1 (1. Grad. Sch. Pharm. Sci., The Univ. of Osaka, 2. ISEE, Kyushu Univ., 3. Grad. Sch. of Eng., Kyushu Univ., 4. RIST, 5. Coll. Sci., Rikkyo Univ.)
[D-225P]Dissipative Particle Dynamics Study on Coalescence and Stability of o/w Emulsion Droplets
○Liang Dong1, Yuji Yamashita2, Yusei Kobayashi3, Noriyoshi Arai1 (1. Department of Mechanical Engineering, Faculty of science and Technology, Keio University, Japan, 2. Faculty of Chemistry and Biochemistry, Kanagawa University, 3. a,b a Faculty of Mechanical Engineering, Kyoto Institute of Technology b High-Performance Simulation Research Center, Kyoto Institute of Technology)
[D-226P]Coarse-Grained MD Simulation of Plasma and Gas Dynamics in Silicone-Coated ECMO Hollow Fiber Membranes
○Ryota Shibasaki1, Makoto Fukuda1,2, Naoyuki Miyashita1,2 (1. Grad. Sch. BOST, KINDAI Univ., 2. BOST KINDAI Univ.)
[D-227P]Molecular dynamics simulations of amyloid fibril dissolution in deep eutectic solvents
Teruya Suzuki1, Tatsuya Oshima1, ○Takuya Uto1 (1. University of Miyazaki)
[D-228P]Molecular Dynamics Analysis of Hydrogen Adsorption Behavior in TPMS-Structured Graphene Foams
○Takehiro Kobayashi1, Shota Fujimoto2, Hitoshi Washizu1 (1. University of Hyogo, 2. Hyogo Prefectural Kobe High School)
[D-229P]Analysis of Water Molecule Dynamics at the Ice–Polymer Interface via All-Atom Molecular Dynamics Simulations
○Takumi Sato1, Ikki Yasuda2, Noriyoshi Arai1, Kenji Yasuoka1 (1. Keio university, 2. University of Copenhagen)
[D-230P]Evaluation of Interfacial Adhesion in Al2O3- and ZrO2-Based Self-Healing Ceramics Using MLIPs and DFT calculations
○Shota Hosoda1, Masaki Hiratsuka2, Tetsuro Yanaseko2, Koji Hasegawa2 (1. Graduate School of Kogakuin University, 2. Kogakuin University)
[D-231P]Mode analysis for slow structural change dynamics in solutions and proteins
○Junichi Ono1, Shun Sakuraba1,2, Hidetoshi Kono1,2 (1. Institute for Quantum Life Science, National Institutes for Quantum Science and Technology (QST), 2. Center of Quantum Life Science for Structural Therapeutics (cQUEST), Chiba University)
[D-232P]Evaluation of the concentration difference of oxonium ions inside and outside CNT via solvation free energy analysis
○Hironori Kobayashi1, Kenichiro Koga1 (1. Okayama Univ.)
[D-233P]Exploration of interaction functions by the symbolic regression
○Shun Sakuraba1,2 (1. National Institutes for Quantum Science, 2. Chiba University)
[D-234P]An Accurate Computational Method for the Configurational Entropy of a Solute Molecule in Solution
○Ryoma Kaji1, Stefan Hervø Hansen1, Kento Kasahara1, nobuyuki matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[D-235P]Frustrated H-Bonds: Field & Lattice Effects on 2D Water in Martyite and Multilayers
○Kimura Jun1, koga kenichiro1 (1. Okayama University Graduate School of Environmental Life and Natural Sciences)
[D-236P]Nuclear Quantum Effects on the Relative Stabilities of Deprotonated Formic Acid Dimer Rotamers
○Masanari Natsume1, Hikaru Tanaka2, Taro Udagawa2, Kazuaki Kuwahata3, Masanori Tachikawa1 (1. Yokohama City University, 2. Gifu Univ., 3. Science Tokyo)
[D-237P]Molecular Dynamics Simulations of Material Interfaces Using Universal Machine Learning Interatomic Potential
○Akihiro Nagoya1 (1. Matlantis Corporation)
[D-238P]Analysis of CO2 Adsorption States on CeO2 Surfaces in the Presence of Water Vapor
○Mai Otake1, Tatsushi Ikeda1, Akira Nakayama1 (1. Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo)
[D-239P]Molecular Dynamics Study on the Formation Mechanisms of Nanostructures under Rapid Thermal Loading
○Ken-ichi Saitoh1, De Shen2, Tomohiro Sato1, Masanori Takuma1, Yoshimasa Takahashi1 (1. Kansai University, 2. Graduate School, Kansai University)
[D-240P]Local Interfacial Structures and Dynamics in Urea Crystal Growth
○Kotaro Kawasaki1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. Graduate School of Engineering Science, The University of Osaka)
[D-241P]Beyond Multiscale: A Neural Network-Unified Molecular Model for Asymmetry-Free Dynamics Simulation
Takuma Ikeda2, ○Hiroshi Hiroshi Watanabe1, Haruyuki Nakano1 (1. Department of Chemistry, Faculty of Science, Kyushu University, 2. Department of Chemistry, Graduate School of Science, Kyushu University)
[D-242P]Theoretical Study of Positron Binding in Hydrated Halide-Ion Clusters
○Hibiki Imai1, Daisuke Yoshida2, Yukiumi Kita1, Tomomi Shimazaki1, Masanori Tachikawa1, Toshiyuki Takayanagi3 (1. Yokohama City University, Graduate School of Nanobioscience, Department of Materials System Science, 2. NanoFrontier Co., Ltd., R&D Department, 3. Department of Chemistry, Saitama Univ.)
[D-243P]Analysis of Ionomer Coverage on Carbon Supports Using the Kremer-Grest Model
○Masahiro Takahata1, Masahito Yamana1 (1. Panasonic Electric Works Co., Ltd.)
[D-244P]Molecular Dynamics Study of Proton Transport in Carboxylated Graphene Nanochannels
○Kohei Kobayashi1,2, Takuya Mabuchi2 (1. Department of Robotics, Graduate School of Engineering, Tohoku University, 2. Institute of Fluid Science, Tohoku University)
[D-245P]Molecular dynamics simulation for water in salt electrolytes
○JuYeon JO1 (1. Graduate School of Energy Science, Kyoto University)
[D-246P]MD Analysis of Pore Effects for Carbon Catalysts on Catalytic Activity for Cellulose Hydrolysis
○Haruto Suetake1, Atsushi Gabe1, Shoichi Tanimoto1 (1. National Institute of Technology, Kurume College)
[D-247P]Free energy calculations of liquid metals from Widom insertion: sampling errors and finite-size effects
○Taizo Shibuya1, Viktor Zaverkin2, Yuta Yahagi1, Francesco Alesiani3 (1. NEC Corporation, 2. Leibniz Institute for New Materials, 3. NEC Laboratories Europe)
[D-248P]Relationship among Structure, Diffusion, and Drag of Self-Assembled Molecular Aggregates in Hydrocarbon Solvents
○Yasukaze Nishimura1, Ryuichi Okamoto2, Hitoshi Washizu1 (1. University of Hyogo, 2. Okayama University)
[D-249P]Polyol-Controlled Self-Assembly and Oil-Film Removal Mechanism in Surfactant/Polyol/Water Systems
○Hideki Miwake1, Takeshi Misono4, Rryoichi Nakatake2, Noriyoshi Arai3 (1. FANCL Corporation/Keio University, 2. FANCL Corporation, 3. Keio University, 4. Nikkol Group, Nikko Chemicals Co., Ltd.)
[D-250P]Refinement of a Molecular Model for Reproducing Phase Transition Behavior in Ferroelectric Nematics
○Hina Saito1, Tetsu Katayama1, Shunsuke Sato2, Yoshiki Ishii2, Go Watanabe2,3 (1. Grad. Sch. of Front. Eng., Kitasato Univ., 2. Sch. of Front. Eng., Kitasato Univ., 3. CEMS, RIKEN)
[D-251P]Equilibration from stripe-shaped two phases with a crystal-fluid interface in hard disk systems
○Yumika Sakai1, Yuki Kondo1, Daigo Mugita1, Werner Krauth2, Masaharu Isobe1 (1. Nagoya Inst. Tech., 2. ENS Paris)
[D-252P]Network Structure Changes in Bond-Exchange Resins during Thermal Treatment by Coarse-Grained MD
○Kou Hisano1, Yusuke Yasuda2, Kazushi Fujimoto1 (1. Kansai University, 2. Tokyo University)
[D-253P]Analysis of Rotaxane Shuttling Using Molecular Dynamics Simulations
○Rei Hashimoto1, Takaharu Mori1 (1. Tokyo Univ. of Sci.)
[D-254P]Molecular Dynamics Study of Glassy Dynamics in Ferroelectric Nematic Liquid Crystals
○Kosei Matsubara1, Tetsu Katayama1, Hina Saito1, Yoshiki Ishii2, Shunsuke Sato2, Hiroya Nishikawa3, Fumito Araoka3, Go Watanabe2,3 (1. Grad. Sch. of Front. Eng., Kitasato Univ., 2. Sch. of Front. Eng., Kitasato Univ., 3. CEMS, RIKEN)
[D-255P]Comparison of Structures and Raman Spectra of PeptidesAdsorbed on Graphene Using DFT and DFTB Methods
○Kaito Taguchi1, Hiratsuka Masaki2, Hayamizu Yuhei4, Yamamoto Eiji3, Tanaka Takahisa3 (1. Graduate School of Kogakuin University, 2. Kogakuin University, 3. Keio University, 4. Tokyo Institute of Technology)
[D-256P]Exploring Conditions for Rapid Sedimentation Equilibration by the Overshoot Method for Nanoparticle Separation
○Kanon Aoki1, Ken-ichi Amano1, Natsuki Asami1 (1. Meijo University)
[D-257P]Interfacial Organization Governs Light-Responsive Self-Propulsion of Droplets in DPD Simulations
○Koki HATA Hata1, Naoya Osato1, Taisuke Banno2, Noriyoshi Arai1 (1. Department of Mechanical Engineering, Faculty of Science and Technology, Keio University, 2. Department of Applied Chemistry, Faculty of Science and Technology, Keio University)
[D-258P]Elucidation of the Friction Mechanisms in a-CNx:H via Quantum Chemical Molecular Dynamics Simulations
○Sota Kawamoto1, Takuya Kuwahara1 (1. Osaka Metropolitan University)
[D-259P]Molecular Dynamics Analysis of the Effects of Copper Surface Nanostructure Geometry on Boiling Heat Transfer
○Meiya Sakaguchi1 (1. Department of Mechanical Engineering, Faculty of Science and Technology, Keio University)
[D-260P]Crystallization of Active Brownian Particles
in Cylindrical Obstacles
○Takumi Kinoshita1, Koji Iwase1, Masaharu Isobe1 (1. Nagoya Institute of Technology)
[D-261P]MD and Exp. of Evaporation-Induced Phase Separation Dynamics in Levitated Multicomponent Droplets
○Hiroki Kasahara1, Masaki Hiratsuka2, Xiao Ma3, Koji Hasegawa2 (1. Graduate School of Kogakuin University, 2. Kogakuin University, 3. National Maritime Research Institute)