3rd NEW TRENDS IN COMPUTATIONALCHEMISTRY FOR INDUSTRY APPLICATIONS23rd & 24th May 2013, BarcelonaPROGRAMThursday, 23rd May...
12:00-12:45 First principles design of highly selective heterogeneous catalyst.Dra. Mercedes Boronat, Research Scientist, ...
Friday 24th May: LIFE SCIENCE SESSION8:30-9:00 Registration9:00-9:15 Welcome SpeechSession 1. Chairman: Dr. Victor Guallar...
Session 3. Chairwoman: Àngels González Lafont, Universitat Autònoma de Barcelona15:00-15:40 Interactions of Halogen Atoms ...
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Workshop Program / 3rd New trends in Computational Chemistry for Industry Applications

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  1. 1. 3rd NEW TRENDS IN COMPUTATIONALCHEMISTRY FOR INDUSTRY APPLICATIONS23rd & 24th May 2013, BarcelonaPROGRAMThursday, 23rd May: MATERIALS SCIENCE SESSION8:30-9:00 Registration9:00-9:15 Opening session:Sr. Joan Hierro, Strategic Projects Director Fundació Bosch i Gimpera, SpainReference Network onTheoretical and Computational ChemistrySr. Joan Hierro, Strategic Projects Director Fundació Bosch i Gimpera, SpainDr. Jordi Alberch, Vicerectorat de Recerca, Universitat de Barcelona, SpainProf. Francesc Illas, Universitat de Barcelona and XRQTC Director, SpainSession 1. Chairman: Prof. Pere Alemany, Universitat de Barcelona, Spain.9:15-10:00 Activity and Selectivity in Synthesis Gas Conversion to Higher Alcohols.Dr. Felix Studt, Staff Scientist, SLAC Center for Interface Science and Catalysis, University ofStanford, US.10:00-10:45 First-Principles Computational Thermodynamics for Solid-State Materials.Prof. Richard Dronskowsky, Director, Institute of Inorganic Chemistry, RWTH Aachen University,Germany.10:45-11:15 Coffee-BreakSession 2. Chairman: Dr. Daniel Fernández Hevia, INAEL Electrycal Systems S.A., Toledo, Spain.11:15-12:00 Bulk and surface properties of catalytic oxide materials: insights from First-Principlessimulations.Dr. Pascal Raybaud, Senior Scientist, IFP Energies Nouvelles, France
  2. 2. 12:00-12:45 First principles design of highly selective heterogeneous catalyst.Dra. Mercedes Boronat, Research Scientist, Instituto de Tecnologia Química, UPV, Spain.12:45-13.30 Screening of photocatalytic materials for water splitting using density functional theoryDr. Daniel Curulla-Ferre, R&D Project Manager de Total S.A, France.13:30-15:00 Lunch networking and Poster SessionSession 3. Chairman: Prof. Ramón Sayós, Universitat de Barcelona.15:00-15:45 Modelling hard and soft materials for catalysis, nuclear energy and hair care.Prof. Nora de Leeuw, Dept. of Chemistry, University College London, UK.15:45-16:30 Applications of simulations to industrial problems.Dra. Núria Lopez, Senior Group Leader, ICIQ, Spain.Reference Network onTheoretical and Computational ChemistryDra. Núria Lopez, Senior Group Leader, ICIQ, Spain.16:30-17:15 Trends in Brønsted acid catalysis over zeolitesDr. Poul Georg Moses, Projet Manager, Haldor Topsøe, Denmark.
  3. 3. Friday 24th May: LIFE SCIENCE SESSION8:30-9:00 Registration9:00-9:15 Welcome SpeechSession 1. Chairman: Dr. Victor Guallar, Barcelona Supercomputing Center9:15-10:00 Does computer simulation have a role in drug discovery?Prof. Jonathan Essex, Faculty of Chemistry, University of Southampton, UK10:00-10:40 Fragment based lead discovery and optimization: strategies and applicationsDr. Gyorgy Keseru, Director at Research Centre for Natural Sciences, Hungarian Academyof Sciences, Budapest, Hungary.Reference Network onTheoretical and Computational Chemistryof Sciences, Budapest, Hungary.10:40-11:10 Coffee-BreakSession 2. Chairman: Prof. Juan José Pérez González, Universitat Politècnica de Catalunya11:10-11:50 Kinase Selectivity: What Can Modelers Do?Dr. Pierre Ducrot, Head of Molecular Modeling, Institut de Recherche Servier, Paris,France.11:50-12:30 The Role of Computational Chemistry in Drug Discovery: a Medicinal Chemist’sPerspectiveDra. Carmen Almansa, Chemistry Director, Esteve, Barcelona, Spain12:30-13:10 New approaches for G protein coupled receptor modulationProf. Leonardo Pardo, Laboratory of Computational Medicine, School of Medicine,Universitat Autònoma de Barcelona, Spain.13:10-15:00 Lunch networking and Poster Session
  4. 4. Session 3. Chairwoman: Àngels González Lafont, Universitat Autònoma de Barcelona15:00-15:40 Interactions of Halogen Atoms to Protein Binding Sites and Contributions toBinding AffinityDr. Hans Matter, Senior Scientist, Structure, Design & Informatics, Sanofi-Aventis,Frankfurt, Germany15:40-16:20 Test and improvement of methods to calculate ligand-binding affinities.Prof. Ulf Ryde, Division of Theoretical Chemistry, Lund University, Chemical Center, Lund,Sweden16:20-17:00 Sampling to score binding free energies.Prof. Chris Oostenbrink, Head Institute of Molecular Modeling and Simulation, University ofNatural Resources and Life Sciences, Vienna, Austria.Reference Network onTheoretical and Computational Chemistry17:00-17:10 Concluding remarksGeneralitat de CatalunyaDepartament d’Innovació,Universitats I EmpresaComissionat per a Universitats i RecercaGeneralitat de CatalunyaDepartament d’Innovació,Universitats I EmpresaComissionat per a Universitats i Recerca

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