workshop XRQTC 2009



  • Dra. Mercè Boronat, A Unique Site Position in Modernite for Selective in Carbonylation in Methanol with CO. Abstract
    Tenured Scientist, Institute of Chemical Technology (UPV-CSIC), Spain
  • Dra. Sofía Calero, Molecular Simulations on Adsorption and Diffusion in Zeolites and Metal Organics Frameworks. Abstract
    Materials Computational Group, University Pablo de Olavide, Seville, Spain
  • Prof. Richard Catlow, Computer Modelling as a Tool in the Chemistry of Materials. Abstract
    Dean Mathematics and Physical Sciences Faculty, MAPS Faculty Office, University College London, UK
  • Dr. Sam French, Industrial Requirements for Modelling. Abstract
    Technical Development Manager (previously Leader of Computational Chemistry Group at the Johnson Matthey Technology Centre), Johnson Matthey Catalysts, UK
  • Dr. Jacob Gavartin, Exploring Fuel Cell cathode materials using ab initio high throughput approach. Abstract
    R&D, Materials Senior Scientist, Accelrys Ltd, Cambridge, UK
  • Dr. Berit Hinnemann, Hydrotreating catalysis from first principles. Abstract
    Research Scientist, Characterization Department, Research and Development, Haldor Topsøe, Denmark
  • Dr. Andreas Klamt, COSMOtherm: Thermodynamics of Pure and Mixed Liquids from ab initio Quantum Chemistry. Abstract
    COSMOlogic GmbH&CoKG, Leverkusen, Germany
  • Dr. Christoph Loschen, Computer-Aided Materials Design for Polymers and Adhesives. Abstract
    Scientific Computing Department, Henkel Adhesive Technologies, Düsseldorf Henkel, Germany 
  • Prof. Matthew Neurock, First Principles Elucidation and Design of Catalytic and Electrocatalytic Materials. Abstract
    Computational Catalysis Group, Department of Chemical Engineering, University of Virginia, USA
  • Prof. Jens Nørskov, Towards Computational Screening for New Catalysts. Abstract
    Director Center for Atomic-scale Materials Design Department of Physics NanoDTU, Technical University of Denmark
  • Dr. Nicolas Tonello, Computational Framework for Industrial, Multiscale, reactive Flow Applications. Abstract 
    Director Renuda, London, UK
  • Dr. Lourdes F. Vega, Molecular Simulation and Theory as Reliable Tools to Design Products and Processes. Abstract
    Director MatGas, Bellaterra, Spain

  • Dr. Xavier Barril, Use of Molecular Dynamics Simulations to Predict Druggability. Abstract
    Computational Biology and Drug Design, Faculty of Pharmacy, University of Barcelona, Spain  
  • Dr. Ignasi Belda, HELIOS, a ligand-based Virtual Screening Solution. Abstract
    CEO Intelligent Pharma, Barcelona, Spain
  • Dr. Franck Chevalier, Virtual vs Experimental Fragment Screening. Abstract
    Computational Chemistry Manager, CrystaX Pharmaceuticals S.L., Barcelona, Spain
  • Prof. Gabriele Cruciani, Chemoinformatics applications to predict ADME properties. Abstract
    Prof. University of Peruggia, Italy, and CEO Molecular Discovery
  • Dr. Lourdes Cucurull-Sanchez, How does Computational Chemistry Impact the ADME of Pfizer Drugs?. Abstract
    In Silico ADME Specialist, Pfizer Global Research and Development, Pharmacokinetics, Dynamics and Metabolism (PDM), Pfizer, Kent, UK
  • Dr. Ursula Egner, A Structural Biology View of Target Drugability. Abstract
    Senior Scientist, Bayer Schering Pharma AG, Lead Discovery - Structural Biology, Berlin, Germany
  • Prof. Federico Gago, Tubulin as a Target for Anticancer Agents: Recent Progress and Pending Challenges. Abstract
    Molecular Modelling Laboratory, Departament of Pharmacology, University of Alcalá de Henares, Madrid, Spain
  • Prof. Thierry Langer, Pharmacophore-based activity profiling: An efficient concept in medicinal chemistry. Abstract
    CEO, Prestwick Chemical Inc., Strasbourg, France
  • Dr. Manel Lopez, Another virtual screening approach: LFA-1 case study. Abstract
    Computational Chemical Biology Department, Almirall, Barcelona, Spain
  • Dr. Jordi Mestres, Toward Systems Drug Discovery. Abstract
    President Chemotargets and Group Leader of Chemogenomics Lab, Municipal Institute of Medical Research, University Pompeu Fabra, Barcelona, Spain
  • Dr. Fernando Ortega, Mathematical Models in Drug Discovery. Abstract
    Senior Scientist Computational Biology, Advance Science and Technology Laboratory, Astrazeneca, UK
  • Dr. Julen Oyarzabal, Novel Approach for Chemotype Hopping Based on Annotated DB of Chemically Feasible Scaffolds and a Case Study. Abstract
    Senior Scientist, Computational Chemistry and Chemoinformatics, Spanish National Cancer Research Center (CNIO), Madrid, Spain