workshop XRQTC 2011


Workshop II


8:30-9:00 Registration
9:00-9:15 Opening session
9:15-10:00 Computational modelling in heterogeneous catalysis. Rutger van Santen, Molecular Heterogeneous Catalysis, Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, The Netherlands
10:00-10:45 Development of predictive structure-performance relationships for rational design of multi-component catalytic materials. Suljo Linic, Director, Energy Systems Engineering Program, Department of Chemical Engineering, University of Michigan, Michigan, USA
10:45-11:15 Coffee-Break
11:15-12:00 Insight in Industrially Relevant Metal Catalysts: from Iron in the Fischer-Tropsch Synthesis to Gold in the Watergas Shift and the Preferential Oxidation of CO. Hans Niemantsverdriet, Schuit Institute of Catalysis, Eindhoven University of Technology Eindhoven, The Netherlands
12:00-12:45 Computer-Aided Materials Design to Foster Innovation in Everyday Products. Thomas Kostka, Advanced Technology Group, Henkel AG & Co. KGaA, Germany
12:45-13:30 Theoretical modeling in the industrial production of multifunctional semiconductor powders. Daniel Fernández Hevia, Chief Technology Officer, INAEL Electrical Systems, S.A., Toledo, Spain
13:30-15:00 Lunch Networking and Poster Session
15:00-15.45 Facilitating product and process development by quantum based calculations in industry. Agnes Derecskei-Kovacs, Research Associate, Air Products, Allentown, Pennsylvannia, USA
15:45-16:30 DFT insights on industrial catalysts. Pascal Raybaud, IFP Energies Nouvelles, Direction Catalyse et Séparation, Département Catalyse par les Sulfures, BP, France
16:30-17:15 Modelling heterogeneous catalysts in reaction conditions from DFT. Philippe Sautet, Laboratory de Chemistry, Institute of Chemistry, CNRS and University of Lyon, Lyon, France



8:30-9:00 Registration
9:00-9:15 Opening session
9:15-10:00 HINT (Hydropathic Interactions): a “natural” force field linking computational and experimental biochemists. Andrea Mozarelli, Facoltà di Farmacia, University of Parma, Italy
10:00-10:40 Targeting DNA with anticancer drugs on the computer?. Federico Gago, Departamento de Farmacologia, Universidad de Alcalá de Henares, Madrid, Spain
10:40-11:10 Coffee-Break
11:10-11:50 Ligand-steered homology modelling and high-throughput docking: Successful evaluation in GPCRs. Claudio Cavasotto, Departament of Biomedical Engineering, University of Texas School of Health Information Sciences, Houston, Texas, USA
11:50-12:30 The role of enhanced sampling methods in the search for novel drug candidates. Andrea Cavalli, Dipartimento di Scienze Farmaceutiche, Facoltá di Farmazia, Universitá di Bologna, Bologna, Italy
12:30-13:10 Analyzing biomacromolecular flexibility by constraint counting. Holger Gohlke, Computational Pharmaceutical Chemistry and Molecular Bioinformatics, Heinrich-Heine-University Düsseldorf, Germany
13:10-15:00 Lunch Networking and Poster Session
15:00-15.40 Targeting optimal Physicochemical space for CNS penetration. Jordi Muñoz , Computational Chemistry Department, GlaxoSmithKline, Harlow, UK
15:40-16:20 The challenges of in silico contributions to drug metabolism in lead optimization. Ismael Zamora, Founder, Lead Molecular Design, Barcelona, Spain.
16:20-17:00 A network biology approach to complex diseases. Patrick Aloy, Structural and Computational Biology, Institute for Research in Biomedicine (IRB), Barcelona, Spain
17:00-17:10 Concluding remarks