workshop XRQTC 2011


workshop III

  • Prof. Nora de Leeuw, Dept. of Chemistry, University College London, UK.
    • Title: Modelling hard and soft materials for catalysis, nuclear energy and hair care.
  • Dr. Pascal Raybaud, Senior Scientist, IFP Energies Nouvelles, France.
    • Title: Bulk and surface properties of catalytic oxide materials: insights from First-Principles simulations.
  • Dr. Poul Georg Moses, Projet Manager, Haldor Topsøe, Denmark.
    • Title: Trends in Brønsted acid catalysis over zeolites.
  • Dr. Felix Studt, Staff Scientist, SLAC Center for Interface Science and Catalysis, University of Stanford, US.
    • Title: Activity and Selectivity in Synthesis Gas Conversion to Higher Alcohols.
  • Prof. Richard Dronskowsky, Director, Institute of Inorganic Chemistry, RWTH Aachen University, Germany.
    • Title: First-Principles Computational Thermodynamics for Solid-State Materials.
  • Dra. Mercedes Boronat, Scientist, Instituto de Tecnologia Química, UPV, Spain.
    • Title: First principles design of highly selective heterogeneous catalyst.
  • Dr. Daniel Curulla-Ferre, R&D Project Manager de Total S.A, France.
    • Title: Screening of photocatalytic materials for water splitting using density functional theory.
  • Dra. Núria Lopez, Senior Group Leader, ICIQ, Spain.
    • Title: Applications of simulations to industrial problems.
  • Prof. Jonathan Essex, Faculty of Chemistry, University of Southampton, UK.
    • Title: Does computer simulation have a role in drug discovery?
  • Dr. Pierre Ducrot, Head of Molecular Modeling, Institut de Recherche Servier, Paris, France.
    • Title: Kinase Selectivity: What Can Modelers Do?.
  • Dra. Carmen Almansa, Chemistry Director, Esteve, Barcelona, Spain.
    • Title: The role of computational chemistry in drug discovery: a medicinal chemist’s perspective
  • Dr. Gyorgy Keseru, Director at Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary.
    • Title: Fragment based lead discovery and optimization: strategies and application.
  • Prof. Leonardo Pardo, Laboratory of Computational Medicine, School of Medicine, Universitat Autònoma de Barcelona, Spain.
    • Title: New approaches for G protein coupled receptor modulation.
  • Dr. Hans Matter, Senior Scientist, Structure, Design & Informatics, Sanofi-Aventis, Frankfurt, Germany
    • Title: Interactions of Halogen Atoms to Protein Binding Sites and Contributions to Binding Affinity.
  • Prof. Ulf Ryde, Division of Theoretical Chemistry, Lund University, Chemical Center, Lund, Sweden.
    • Title: Test and improvement of methods to calculate ligand-binding affinities.
  • Prof. Chris Oostenbrink, Head Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences, Vienna, Austria.
    • Title: Sampling to score binding free energies.