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French-japanese Workshop on Computational Methods in Chemistry

Chemoinformatics - Molecular Dynamics - Quantum Chemistry

ULP / JSPS / CNRS / Institut de Chimie

Organizing Committee

  • Chantal Daniel (CNRS/UdS Strasbourg, France)
  • Umpei Nagashima (AIST Tsukuba, Japan)
  • Alexandre Varnek (UdS, Strasbourg, France)

Date

On Thursday June 26th 2008

Location

Amphi Fischer (Faculty of Chemistry, 1 Rue Blaise Pascal, Strasbourg)

Schedule

8:30 Y. Nakatani, C. Daniel Opening
8:40-9:15 Toshio Fujita (Kyoto, Japan) Ligand-based SAR-omics as a paradigm for the lead evolution in drug design
9:15-9:50 Georges Wipff (UdS France) Molecular dynamics studies on room temperature ionic liquids and their solvation properties
9:50-10:25 Umpei Nagashima (AIST, Japan) Molecular Orbital Calculation for Large Molecule with Sakurai-Sugiura Method on Grid Computing Environment
10:25-10:40 Coffee break
10:40-11:15 Odile Eisenstein (Montpellier, France) Olefin metathesis catalysis by Schrock d0 Re/Mo/W alkylidene complexes : Using DFT calculations for increasing the efficiency of the catalyst.
11:15-11:50 Pascal Auffinger (CNRS/UdS France) About the importance of non-covalent interactions for accurate molecular dynamics simulations of RNA systems
11:50-12:25 Alexandre Varnek (ULP France) From database to in silico design of new compounds and reactions
12:25-2:00 Lunch (Esplanade)
2:00-2:35 Johann Gasteiger (Erlangen, Germany) Modeling Chemical Reactions for Drug Design
2:35-3:10 Kenji Hori (Yamaguchi University, Japan) A Novel Chemical Database for Synthesis Routes Development. An Example for Synthesis Routes of Quinolone Derivatives.
3:10-3:45 Roland Stote (CNRS/UdS, France) Molecular recognition and allosteric communication in integrins
3:45-4:00 Coffee break
4:00-4:35 Hiroshi Chuman (Tokushima, Japan) QSAR Study of Cyclic Urea Type HIV-1 Protease Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV-1 Protease
4:35-5:10 Chantal Daniel (CNRS/UdS France) From small organometallics to large metal-to-ligand-charge-transfer complexes: excited states quantum chemistry
5:10-5:45 Kimito Funatsu (Tokyo Univ. Japan) Reaction Prediction and Generation of Drug Candidates
6:00-6:30 Round table
7:00 Dinner in the city

Format 30 mn + 5mn lectures: general presentation one round table

Poster presentations are welcome