Thursday, 1st Oct
8:30-9:00 Registration
9:00-9:15 Opening session:
Dr. Francesc Illas, Universitat de Barcelona and XRQTC Director, Spain
Session 1. Chairwoman: Dr. Nuria Lopez, Senior Group Leader, ICIQ, Spain
9:15-9:55 Titania in cement and construction industry: the contribution of modeling
Dr Gianfranco Pacchioni, Professor, University of Milano Bicocca, IT.
9:55-10:35 Multiscale modelling of advanced materials with applications in energy storage, military defence and carbon nanoscience
Dra. Elena Bichoutskaia, Professor, University of Nottingham, United Kingdom
10:35-11:10 Electron transport in low-dimensional systems for electronic and optoelectronic device simulations
Dr. Albert Cirera, Professor, University of Barcelona, Spain
11:15-11:45 Coffee-Break
Session 2. Chairman: Dr. Daniel Fernández Hevia, INAEL Electrical Systems S.A., Toledo, Spain
11:45-12:25 Modeling-Guided Catalyst Design for Fischer-Tropsch synthesis: Structure, Activity, Selectivity and Stability
Dr. Mark Saeys, Professor, University of Ghent.
12:25-13:05 Modeling the industrially relevant heterogeneous Ziegler-Natta catalytic systems
Dr. Luigi Cavallo, Associate Professor, King Abdullah University of Science and Technology
13:05-13:45 DFT studies of organic compounds over metal oxide surfaces
Dr. Hicham Idriss, Research Fellow, SABIC Saudi Basic Industries Corporation, Saudi Arabia.
13:45-15:15 Lunch networking and Poster Session
Session 3. Chairwoman: Dra. Mariona Sodupe, Professor, Universitat Autònoma Barcelona, Spain
15:15-15:55 Quantum chemistry meets polymer reaction engineering.
Dr. Peter Deglmann, Manager research scientist, BASF SE, Germany.
15:55-16.35 Molecular dynamics explorations of active site structure in designed and evolved enzymes
Dra. Silvia Osuna, Research Scientist, IQCC Institute, University of Girona, Spain
16:35-17:00 Coffee-Break
Session 4. Chairman: Dr. Ramón Crehuet, Scientist, IQAC-CSIC, Spain
17:00-17:40 Biohybrids as novel catalysts: On the role of molecular modeling
Dr. Jean Didier Marechal, Lecturer of Physical Chemistry, Universitat Autonoma de Barcelona, Spain
17:40-18:20 Chemical interaction of DNA with complex minerals (hydroxyapatite)
Dr. Pau Turon, R&D, Regulatory Affairs and Quality Director, B. Braun Surgical, S.A, Spain.
Friday 2nd Oct
9:00-9:30 Registration
Session 1. Chairwoman: Dr. Mireia Olivella García, Professor, Vic University, Spain
9:30-10:10 Understanding ligand binding, receptor selectivity and pharmacological profiles on GPCRs from computer simulations
Dr. Hugo Gutierrez de Teran, Researcher, Uppsala Universitet, Sweden.
10:10-10:50 Structural and dynamic basis of G protein-coupled receptor activation
Dr. Xavier Deupí, Senior Scientist, Paul Scherrer Institute, Switzerland.
10:50-11:20 Coffee-Break
Session 2. Chairman: Dr. Leonardo Pardo, Professor, Universitat Autonoma Barcelona, Spain
11:20-12:00 Integrating Chemical and Biological Data for Compound Selection and Mode-of-Action Analysis
Dr. Andreas Bender, Lecturer, University of Cambridge, United Kingdom.
12:00-12:40 Discovery of non-competitive pharmacological chaperones using structure-based methods
Dra. Elena Cubero, Senior Scientist, Minoryx Therapeutics, Barcelona, Spain
12:40-14:00 Cocktail Lunch networking and Poster Session
Session 3. Chairman: Dr. Gianni De Fabritiis, Associate Professor, Universitat Pompeu Fabra, Spain
14:00-14:40 Structural chemogenomics databases to better understand protein-ligand interactions
Dr. Iwan de Esch, Full Professor, Medicinal Chemistry, VU University of Amsterdam.
14:40-15:20 Fragment Libraries at Astex and their Application to PPI Targets
Dr. Gianni Chessari, Director of Computational Chemistry, Astex Pharmaceuticals, Cambridge, UK.
15:20-15:30 Delivery of Prizes for the Poster Session Contest and Concluding remarks