Session Details
[P1-1am]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry
Mon. Mar 18, 2024 10:00 AM - 11:30 AM JST
Mon. Mar 18, 2024 1:00 AM - 2:30 AM UTC
Mon. Mar 18, 2024 1:00 AM - 2:30 AM UTC
Poster Site 1 (理工スポーツホール [1階] アリーナ)
[P1-1am-01]Theoretical Study of Metal-Supported Catalyst Conversion of Cellulose to Sugar Alcohols
○Yuto Nakata1,2, Takehiko Sasaki1, Motoyuki Shiga2 (1. The Univ. of Tokyo, 2. Japan Atomic Energy Agency)
[P1-1am-02]Considering the role and application of large-scale generative AI in promoting "Autonomous Chemical Research" in the information age
○Kohtaro Yuta1 (1. In Silico Data, Ltd.)
[P1-1am-03]Prediction of bond dissociation free energy using SQM-ML model
○Miki Kaneko1, Toru Saito1 (1. Hiroshima City University)
[P1-1am-04]Designing Novel Organoselenium Derivatives as SARS-CoV-2 Main Protease Inhibitors by Integrating QSAR and LB-PaCS-MD Techniques
○Thanyada Rungrotmongkol1,4, Borwornlak Toopradab1, Wanting Xie2, Kowit Hengphasatporn3, Phornphimon Maitarad2, Athina Geronikaki5 (1. Center of Excellence in Structural and Computational Biology Research Unit, Department of Biochemistry, Faculty of Science, Bangkok 10330, Thailand, 2. Research Center of Nano Science and Technology, Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China, 3. Center for Computational Sciences, University of Tsukuba, Tennodai, Tsukuba, Ibaraki, Japan, 4. Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand, 5. Department of Pharmaceutical Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, Thessaloniki 54124, Greece)
[P1-1am-05]Improved photocatalytic performance of eosin Y-sensitized anatase by anchoring group modification. A DFT/TDDFT insight
○Juan Shang1, Aleksandar Staykov1, Tatsumi Ishihara1 (1. International Institute for Carbon-Neutral Energy Research I2CNER, Kyushu University)
[P1-1am-06]Chemoinformatics study on the evaluation of binding free energies of IDO1 inhibitors
○Tatsuya Fujiwara1, Toru Saito1 (1. Hiroshima City University)
[P1-1am-07]Topological Interpretation of the Stability of Polycyclic Conjugated Systems
○Rika Sekine1, Kei Saito1, Mizuki Nakamura1 (1. Shizuoka Univ.)
[P1-1am-08]Automated Prediction of NMR Chemical Shift of Aromatic Compounds Using SQM-ML Approach
○Yuto Shiotake1, Toru Saito1 (1. The Univ. of Hiroshima City)
[P1-1am-09]Prediction of pH dependence of peptides containing acidic residues by the configuration-selection constant pH (CS-CpH) method
Fuka Inagaki1, ○Yukichi Kitamura2, Haruka Yotsuya1, Masataka Nagaoka1,3 (1. Grad. of Info., Nagoya Univ., 2. Engin., Shizuoka Univ., 3. FVC Research Center, Nagoya Univ.)
[P1-1am-10]Analysis of solvent electrostatic potential described by solvation models in charged systems
○Yuki Kanamaru1, Norio Yoshida2, Toru Matsui1 (1. Univ. of Tsukuba, 2. Nagoya University)
[P1-1am-11]A regression study for odor character prediction based on molecular structural representation by machine learning
○Yuki Harada1, Shuichi Maeda1, Junwei Shen1, Taku Misonou2, Hirokazu Hori2, Shinichiro Nakamura1 (1. Kumamoto University, 2. University of Yamanashi)
[P1-1am-12]Development of FMO-CDFT method by Integrating FMO method and Constrained Density Functional Theory
○Shohei Osaki1, Masato Kobayashi2, Tetsuya Taketsugu2, Toru Matsui1 (1. Univ. of Tsukuba, 2. Univ. of Hokkaido)
[P1-1am-13]Crystal structure prediction using generalized hypersphere search method focusing on packing fraction
○Yoshiki Ueda1, Takuto Oki2, Yuuki Midoro2, Hideo Yamakado1,2 (1. Faculty of Systems Engineering, Wakayama Univ., 2. Graduate School of Systems Engineering, Wakayama Univ.)
[P1-1am-14]Multi-Objective Generative Adversarial Network for Inorganic Chemical Compositions
○Tomiya Yamamoto1, Mamoru Nishijo1, Yosuke Harashima1,2, Shogo Takasuka1, Tomoaki Takayama1,2, Yoshihide Sawada4, Mikiya Fujii1,2,3 (1. Nara Institute of Science and Technology, Japan, 2. DSC, Nara Institute of Science and Technology, Japan, 3. CMP, Nara Institute of Science and Technology, Japan, 4. Aichi Sangyo University ,Japan)
[P1-1am-15]How Precisely Can Semiempirical Molecular Orbital Calculations Reproduce Electronic State Fluctuations of Biomolecules? Comparison with high-precision methods toward bio-system analysis.
○Nichika Ozawa1, Nahoko Kuroki1,2, Hirotoshi Mori1 (1. Chuo University, 2. JST ACT-X)
[P1-1am-16]Theoretical analysis of nucleophilic addition reaction of 1,3,5-trimethoxybenzene to N-methylmaleimide in 1,4-dioxane
○Chizuru Muguruma1, Nobuaki Koga2 (1. Chukyo University, 2. Nagoya University)
[P1-1am-17]Theoretical study of hydrogen diffusion in Pd and AgRh nanoclusters
○Manaka Kimura1, Koji Ando1 (1. Tokyo Woman's Christian University)
[P1-1am-18]Structure and dynamics of water molecular clusters in the ligand binding pocket of taste receptor proteins
○Kie Araki1, Koji Ando1 (1. Tokyo Woman's Christian University)
[P1-1am-19]Analysis of photophysical properties of naphthalimide derivatives and carboxylic acid clusters
○Natsumi Watanabe1, Yuki Kanamaru1, Toru Matsui1, Masato Sumita2, Hironori Izawa3, Kenji Morihashi1 (1. University of Tsukuba, 2. RIKEN AIP, 3. University of Miyazaki)
[P1-1am-20]Molecular Dynamics Study of Rhamnose-Conjugated Antimicrobial Cyclotetrapeptides for Developing Novel Antibody Recruiting Molecule
○Jelang Muhammad Dirgantara1, Regaputra Satria Janitra2, Rani Maharani2, Ari Hardianto2, Yoshiyuki Manabe2, Koichi Fukase2 (1. Osaka University, 2. Universitas Padjadjaran)
[P1-1am-21]Study of the structure of ferrocene using the GRRM
○Yosuke Tokuda1, Yoshiki Ueda2, Hideo Yamakado1,2 (1. Graduate School of Systems Engineering, Wakayama Univ., 2. Faculty of Systems Engineering, Wakayama Univ.)
[P1-1am-22]Nonadiabatic ab initio dynamics study of the photoisomerization process for 3,5-dimethylisoxazole via S1 electronic state
○Mizuki Kimura1, Shinkoh Nanbu1 (1. Sophia University)
[P1-1am-23]Theoretical study on tne cyclization reaction of allene type zerumbone under acidic condition
○Noriko Tsuchida1, Gengo Kashiwazaki2, Aoi Nakamura3, Takashi Kitayama2,3 (1. Saitama Med. Univ., 2. Graduate School of Agriculture, Kindai Univ., 3. Faculty of Agriculture, Kindai Univ.)
[P1-1am-24]Mechanistic analysis of double proton transfer in DNA base pairs by QM and QM/MM-MD
○Urabe Takayuki1, Toru Saito1 (1. Hiroshima City University)
[P1-1am-25]Exploration of reaction pathways for hydrogen addition to ethylene using Global Reaction Route Mapping (GRRM).
○Hiroki Shimizu1, Yoshiki Ueda1, Hideo Yamakado1,2 (1. Faculty of Systems Engineering, Wakayama University, 2. Graduate School of Systems Engineering, Wakayama University)
[P1-1am-26]Theoreticall study on enantioselectivity of catalytic propargyl substitution reaction using chiral ion pair
○Takeshi Yoshikawa1, Ken Sakata1, Yuya Nakajima2 (1. Toho University, 2. ENEOS Corporation)
[P1-1am-27]Quantum Chemical Solvent Effects Evaluation for Improving Amine-based CO2 Chemical Absorbents
○Haruka Nobuoka1, Nahoko Kuroki1, Hirotoshi Mori1 (1. huo University)
[P1-1am-28]Beyond-Born-Oppenheimer analysis of chemical reactions exhibiting secondary kinetic isotope effects: nucleophile dependence of SN2 reactions
○Kohei Motoki1, Hirotoshi Mori1 (1. The Univ. of Chuo)
[P1-1am-29]Density functional theory study on the formation of inclusion complexes of (-)-epigallocatechin-3-O-gallate derivatives with β-cyclodextrin
○Hirohito Ikeda1, Tomonori Ohata1, Rie Nakashima1, Hiroyuki Tsutsumi1, Masao Fujisawa2 (1. Fukuoka University, 2. Kindai University)
[P1-1am-30]Quantum chemical Investigation of substituent effects in the initial reaction step of Hypergolic Bipropellant
○Miori Nogamida1, Nahoko Kuroki1, Hirotoshi Mori1 (1. Chuo university)
[P1-1am-31]Quantum Chemical Calculations of Intermolecular Complexes of Fullerenes with Oligoethylene Glycol and Oligo Propylene Glycol
○Sota Arima1, Shin-ichiro Sato2 (1. Hokkaido University Graduate School of Engineering Course of Applied Chemistry, 2. Hokkaido University Faculty of Engineering)
[P1-1am-32]Theoretical study on the hydrogen bond between ligand water and water in the hydrated sodium and magnesium ion clusters
○Ryu Kato1, Chisa Furukawa1, Yuuna Mikami1, Yasuhiro Sunaga1, Shoji Kudo1, Hidenori Matsuzawa1 (1. Chiba Institute of Technology)
[P1-1am-33]Effect of anchoring group on electron transfer in hybrid dye-sensitized photocatalyst. DFT and TD-DFT study.
○Yasuhiro Kayo1, Alexander Staykov2, Motonori Watanabe2 (1. Graduate School of Integrated Frontier Sciences, Kyushu University, 2. International Institute for carbon-Neutral Energy Research, Kyushu University)
[P1-1am-34]Molecular dynamics simulation of topology-induced changes in surface physisorption dynamics of cyclic polymers
○Tsuyoshi Nakai1, Shin-ichiro Sato1 (1. Hokkaido Univ.)
[P1-1am-35]Analyses of protein-glycan multivalent interaction in bacterial infection
○Kaori Ueno Noto1 (1. Kitasato University)
[P1-1am-36]Creating a prediction model for activation barriers for cycloreversion of diarylethenes by using machine learning
○Kousei Yamanaka1, Staykov Aleksandar1 (1. The Univ. of Kyushu)
[P1-1am-37]Reconsideration of the internal protonation mechanism of the [1.1.1] cryptand
○Shigeru Ishikawa1 (1. Tokai University)