The 105th CSJ Annual Meeting
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Academic Program [Oral A]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry : Oral A

[[C]C302-3vn]02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Fri. Mar 28, 2025 3:55 PM - 5:05 PM JST
Fri. Mar 28, 2025 6:55 AM - 8:05 AM UTC
[C]C302(C302, Bldg. 2, Area 2 [3F])
3:55 PM - 4:05 PM JST(6:55 AM - 7:05 AM UTC)Japanese

[[C]C302-3vn-01]Molecular dynamics analysis of the cosolvent effect on membrane properties

○Yuuki Yamashita1, Ryo Okabe1, Kento Kasahara1, Nobuyuki Matubayasi1 (1. OSAKA UNIVERSITY)
4:05 PM - 4:15 PM JST(7:05 AM - 7:15 AM UTC)Japanese

[[C]C302-3vn-02]Computational study of environmental catalytic factors on the reaction mechanism of GH11 Xylanase

○Toyokazu Ishida1, Jerry M Parks2, Jeremy C Smith 2 (1. National Institute of Advanced Industrial Science and Technology (AIST), 2. Oak Ridge National Laboratory (ORNL))
4:15 PM - 4:25 PM JST(7:15 AM - 7:25 AM UTC)Japanese

[[C]C302-3vn-03]Molecular dynamics simulation and structural fluctuation analysis of taste receptor proteins

○Kie Araki1, Koji Ando1 (1. Tokyo Woman's Christian University)
4:25 PM - 4:35 PM JST(7:25 AM - 7:35 AM UTC)Japanese

[[C]C302-3vn-04]Theoretical study on changes in electronic structures by introduction of substituent groups into open-shell fused-ring π-conjugated molecules involving azulene skeleton

○Yuta Matsumoto1, Kaichi Shimada2, Ryohei Kishi2,3,4, Kohei Tada2, Yasutaka Kitagawa2,3,4,5 (1. School of Engineering Science, Osaka University, 2. Graduate School of Engineering Science, Osaka University, 3. QIQB, Osaka University, 4. ICS-OTRI, Osaka University, 5. OTRI-Spin, Osaka University)
4:35 PM - 4:45 PM JST(7:35 AM - 7:45 AM UTC)Japanese

[[C]C302-3vn-05]Development of an Adsorption Energy Prediction Model for CO2 Reduction on Electrocatalysts, Considering the Versatility for New Metal Elements

○Issa Onishi1, Hiromasa Kaneko1 (1. Meiji University)
4:45 PM - 4:55 PM JST(7:45 AM - 7:55 AM UTC)Japanese

[[C]C302-3vn-06]Prediction of density of states for multinary nanoalloy by gradient boosting decision tree

○Yusuke Nanba1, Michihisa Koyama1 (1. Shinshu University)
4:55 PM - 5:05 PM JST(7:55 AM - 8:05 AM UTC)Japanese

[[C]C302-3vn-07]Novel mechanism of strengthening adhesion bonding via acid-base interaction with a tiny amount of water: simulation from electron level

○Shuji Ogata1, Kunpei Kobori2, Takayuki Miyamae2, Shintaro Yamamoto3 (1. Nagoya Institute of Technology, 2. Chiba Univ., 3. Kobe Steel, Ltd.)
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