Chemoinformatics - Molecular Dynamics - Quantum Chemistry

3rd French-Japanese Workshop on Computational Methods in Chemistry

18 June 2010, Strasbourg, France

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

PDF - 73.2 ko
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