1. 3rd NEW TRENDS IN COMPUTATIONAL
CHEMISTRY FOR INDUSTRY APPLICATIONS
23rd & 24th May 2013, Barcelona
PROGRAM
Thursday, 23rd May: MATERIALS SCIENCE SESSION
8:30-9:00 Registration
9:00-9:15 Opening session:
Sr. Joan Hierro, Strategic Projects Director Fundació Bosch i Gimpera, Spain
Reference Network on
Theoretical and Computational Chemistry
Sr. Joan Hierro, Strategic Projects Director Fundació Bosch i Gimpera, Spain
Dr. Jordi Alberch, Vicerectorat de Recerca, Universitat de Barcelona, Spain
Prof. Francesc Illas, Universitat de Barcelona and XRQTC Director, Spain
Session 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 of
Stanford, 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-Break
Session 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-Principles
simulations.
Dr. Pascal Raybaud, Senior Scientist, IFP Energies Nouvelles, France

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 theory
Dr. Daniel Curulla-Ferre, R&D Project Manager de Total S.A, France.
13:30-15:00 Lunch networking and Poster Session
Session 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 on
Theoretical and Computational Chemistry
Dra. Núria Lopez, Senior Group Leader, ICIQ, Spain.
16:30-17:15 Trends in Brønsted acid catalysis over zeolites
Dr. Poul Georg Moses, Projet Manager, Haldor Topsøe, Denmark.

3. Friday 24th May: LIFE SCIENCE SESSION
8:30-9:00 Registration
9:00-9:15 Welcome Speech
Session 1. Chairman: Dr. Victor Guallar, Barcelona Supercomputing Center
9:15-10:00 Does computer simulation have a role in drug discovery?
Prof. Jonathan Essex, Faculty of Chemistry, University of Southampton, UK
10:00-10:40 Fragment based lead discovery and optimization: strategies and applications
Dr. Gyorgy Keseru, Director at Research Centre for Natural Sciences, Hungarian Academy
of Sciences, Budapest, Hungary.
Reference Network on
Theoretical and Computational Chemistry
of Sciences, Budapest, Hungary.
10:40-11:10 Coffee-Break
Session 2. Chairman: Prof. Juan José Pérez González, Universitat Politècnica de Catalunya
11:10-11:50 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’s
Perspective
Dra. Carmen Almansa, Chemistry Director, Esteve, Barcelona, Spain
12:30-13:10 New approaches for G protein coupled receptor modulation
Prof. Leonardo Pardo, Laboratory of Computational Medicine, School of Medicine,
Universitat Autònoma de Barcelona, Spain.
13:10-15:00 Lunch networking and Poster Session

4. Session 3. Chairwoman: Àngels González Lafont, Universitat Autònoma de Barcelona
15:00-15:40 Interactions of Halogen Atoms to Protein Binding Sites and Contributions to
Binding Affinity
Dr. Hans Matter, Senior Scientist, Structure, Design & Informatics, Sanofi-Aventis,
Frankfurt, Germany
15:40-16:20 Test and improvement of methods to calculate ligand-binding affinities.
Prof. Ulf Ryde, Division of Theoretical Chemistry, Lund University, Chemical Center, Lund,
Sweden
16:20-17:00 Sampling to score binding free energies.
Prof. Chris Oostenbrink, Head Institute of Molecular Modeling and Simulation, University of
Natural Resources and Life Sciences, Vienna, Austria.
Reference Network on
Theoretical and Computational Chemistry
17:00-17:10 Concluding remarks
Generalitat de Catalunya
Departament d’Innovació,Universitats I Empresa
Comissionat per a Universitats i Recerca
Generalitat de Catalunya
Departament d’Innovació,Universitats I Empresa
Comissionat per a Universitats i Recerca