Recovering from the pandemic, the international exchange reboots. We hold this workshop in Kanazawa-Hakkei Campus of Yokohama City University on May 31st, 2025. This event will have oral presentations by by invited speakers form Japan, Taiwan and Thailand. We look forward to productive discussions.
Registration
Thank you for your applications!
Program
Saturday, May 31st, 2025
“Peony-Hall”, Bldg. YCU square (1F), Yokohama City University
Opening Remarks
| Start | End | |
|---|---|---|
| 10:30 | 10:40 | Opening remarks by Prof. Masaru Tachibana (Vice President, Yokohama City University, Japan) |
| 10:40 | 10:50 | Opening remarks by Prof. Masanori Tachikawa (Dean, Yokohama City University, Japan) |
Session 1
Chair: Rathawat Daengngern (King Mongkut’s Institute of Technology Ladkrabang, Thailand)
| Start | End | |
|---|---|---|
| 10:50 | 11:10 | Taro Udagawa (Gifu University, Japan) Location of the shared proton in proton-bound dimer compound of hydrogen sulfate and formate: Path integral molecular dynamics study |
| 11:10 | 11:30 | Daisuke Yoshida (Tohoku University, Japan) Density functional study on positron binding in water clusters: Insights into hydrated positron states |
| 11:30 | 11:50 | Yusuke Kanematsu (Hiroshima University, Japan) Multicomponent QM calculation of H/D isotope shifts in NMR and UV/Vis spectra of water |
| 11:50 | 13:00 | Lunch Break (70 min.) |
Session 2
Chair: Tinnakorn Saelee (Walailak University, Thailand)
| Start | End | |
|---|---|---|
| 13:00 | 13:30 | Ming-Kang Tsai (National Taiwan Normal University, Taiwan) Molecular property prediction using low-dimensional information: A machine learning approach |
| 13:30 | 14:00 | Seiji Mori (Ibaraki University, Japan) Chemical selectivities in the aspect of noncovalent interactions |
| 14:00 | 14:20 | Kowit Hengphasatporn (University of Tsukuba, Japan) PaCS-Q: Python toolkits for path sampling in MD and QM/MM MD simulation |
| 14:20 | 14:50 | Coffee Break (30 min.) |
Session 3
Chair: Tomomi Shimazaki and Kei Terayama (Yokohama City University, Japan)
| Start | End | |
|---|---|---|
| 14:50 | 15:00 | Zong-Rong Ye (National Taiwan Normal University, Taiwan) Attention as information: Interpreting TransformerCPI through the lens of mutual information and biological relevance |
| 15:00 | 15:10 | Hiroaki Oeda (Yokohama City University, Japan) In silico analysis of large-scale conformational changes in Type51 R-body |
| 15:10 | 15:20 | Borwornlak Toopradab (Chulalongkorn University, Thailand) Designing SARS-CoV-2 main protease inhibitors using machine learning in computer-aided drug design |
| 15:20 | 15:30 | Takumi Naito (Yokohama City University, Japan) Theoretical study of the molecular passivation effect of Lewis base/acid on lead-free tin perovskite surface defects |
| 15:30 | 15:40 | Tsung-Han Tsai (National Taiwan Normal University, Taiwan) First-principle simulations for CO2 electrochemical catalysis |
| 15:40 | 15:50 | Miu Ashiba (Yokohama City University, Japan) Effect of Isomers of Halogenated Hydrocarbons on Positron Compounds |
| 15:50 | 16:00 | Yumnam Nganthoinganbi (National Taiwan Normal University, Taiwan) Theoretical investigation on the regioselective γ-insertion of alkynyl carbenes into O-H bonds via photochemical isomerization of α-alkynyl carbene carboxylates |
| 16:00 | 16:10 | Makoto Machiyama (Ibaraki University, Japan) Theoretical studies on the ground- and excited-state behaviors of diarylethene derivatives |
| 16:10 | 16:20 | Sheng-Hsuan Hung (National Taiwan Normal University, Taiwan) Artificial intelligence model development for predicting the chemical properties of organic molecules and organometallic complexes |
| 16:20 | 16:30 | Lian Duan (University of Tsukuba, Japan) Proton Transfer and Catalysis in Cytochrome c Type Nitric Oxide Reductase: Integrated QM/MM and MD Simulations |
| 16:30 | 17:00 | Coffee Break (30 min.) |
Session 4
Chair: Nuttapon Yodsin (Silpakorn University, Thailand)
| Start | End | |
|---|---|---|
| 17:00 | 17:30 | Thanthapatra Bunchuay (Mahidol University, Thailand) Unlocking Host–Guest Chemistry: Integrated Experimental and Computational Approaches to Pillar[5]arenes |
| 17:30 | 18:00 | Azusa Muraoka (Japan Woman’s University, Japan) Empowering Future Women Researchers through Theoretical and Computational Chemistry in Solar Cell Research |
| 18:00 | 18:20 | Manussada Ratanasak (University of Tsukuba, Japan) Revisiting the mechanism of fluoroacetate dehalogenase-catalyzed degradation of fluorocarboxylic acid |
Closing Remarks
| Start | End | |
|---|---|---|
| 18:20 | 18:30 | Closing remarks by Prof. Mitsunori Ikeguchi (Dean, Yokohama City University, Japan) |
| 18:30 | Meeting to exchange opinions |
Acknowledgment
This workshop is organized by the Graduate School of NanoBioScience (YCU) and NEXUS (JST),
sponsored by SPRING program (YCU)
and Grant-in-Aid for Scientific Research(S) (MEXT, KAKENHI), 
and supported by the International Affairs Office (YCU) and Grant-in-Aid for Transformative Research Areas (A) (MEXT, KAKENHI). 
