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SELECTBIO Conferences Structural & Computational Chemistry

Xavier Barril's Biography

Xavier Barril, Research Professor, University of Barcelona

Xavier Barril is an ICREA Research Professor at Barcelona University’s School of Pharmacy. In 2001 he earned his Ph. D. from the University of Barcelona (Spain) for theoretical studies on the ligand-receptor molecular recognition process. He then joined the Applications Modelling team at Vernalis (Cambridge, UK). In his role as Molecular Modeller he was involved in a range of projects, mainly in the oncology area, including the discovery and optimization of Hsp90 inhibitors currently in clinical trials. In 2004 he was promoted to Senior Scientist. In October 2005 he was appointed ICREA Research Professor and moved back to academia. His main research interests are the chemical validation of new therapeutic targets, the integration of experimental and computational methods for drug design and the development of computational chemistry techniques. He has co-authored more than 40 publications, including research papers, reviews and book chapters, as well as a number of patents.

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Improvements in Docking Scoring Functions: The Physics-Based Perspective

Tuesday, 13 March 2012 at 09:30

Add to Calendar ▼2012-03-13 09:30:002012-03-13 10:30:00Europe/LondonImprovements in Docking Scoring Functions: The Physics-Based

This talk will discuss the application of first-principle simulations to improve docking performance, focussing on three different aspects: the internal energy of ligands, the kinetics of binding and the protein-ligand binding free energy.

Add to Calendar ▼2012-03-13 00:00:002012-03-14 00:00:00Europe/LondonStructural and Computational