Organizing Committee
- Chantal Daniel (CNRS/UdS Strasbourg, France)
- Kimito Funatsu (Tokyo University, Japan)
- Alexandre Varnek (UdS, Strasbourg, France)
Location
Faculty of Chemistry, 1 rue Blaise Pascal, Strasbourg
Tentative Schedule
Program
| 9 :00 | Opening | |
| 9:10-9:40 | Kimito FUNATSU | Development of a method for discovering orphan GPCR ligands |
| 9:40-10:10 | Annick DEJAEGERE | Computational studies on the molecular mechanisms of transcriptional regulation: methylated histones and their protein recognition modules |
| 10:10-10:40 | Umpei NAGASHIMA | Too short CN bonds found experimentally in the electronic ground state of FeNC, CoCN, and NiCN: A Possible Interpretation from ab Initio Computational Spectroscopy View Point |
| 10:40-11:00 | Coffee break | |
| 11:00-11:30 | Dragos HORVATH | Neighborhood Behavior approach: Similar Molecules have Similar Properties… but can you tell whether they’re similar? |
| 11:30-12:00 | Kenji HORI | Predicting Experimental Yields as an Index to Rank Synthesis Routes: Application to Diels-Alder Reactions and Curtius rearrangements. |
| 12:00-12:20 | Megumi KAYANUMA | Theoretical Study of Hydrogen Adsorption and Diffusion in Spillover Process on Curved Surface of Microporous Carbon |
| 12:20-14:00 | Lunch (Esplanade) | |
| 14:00-14:30 | Didier ROGNAN | Fingerprinting protein cavities and protein-ligand complexes in rational drug design |
| 14:30-15:00 | Masanori TACHIKAWA | Path integral simulation for hydrogen bonded systems:Protonic quantum nature and H/D isotope effect |
| 15:00-15:30 | Trond SAUE | A comparative study of covalency in trihalides of lutetium and lawrencium |
| 15:30-15:50 | Coffee break | |
| 15:50-16:20 | Kazunari YOSHIZAWA | Frontier Orbital Concept for Conductance of Molecules |
| 16:20-16:50 | Pascal MULLER | HSP90 inhibitors: hit finding using Molecular Interaction Fingerprint and non-covalent ESI-MS screening |
| 17:00-18:00 | POSTER SESSION | |
| 19:30 | Dinner in the city | |