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Xavier Daura

Xavier Daura

Universitat Autònoma de Barcelona

Life & Medical Sciences

I studied Biological Sciences at UAB, Barcelona, where I graduated in 1991 and obtained the PhD in 1996. I then moved to the lab of WF van Gunsteren at ETH Zurich, a main reference in the field of computational modelling and simulation of biomolecular systems. These were extraordinary years in which we performed seminal work on the simulation of polypeptide folding by molecular-dynamics methods. In 2002 I was appointed as ICREA Research Professor and returned with this position to the Institute of Biotechnology and Biomedicine (IBB) of UAB, starting a new group in Computational Biology. Today, we focus our efforts on the identification and development of new strategies to combat infections by multidrug-resistant bacteria, using a range of computational and experimental approaches. In 2005 I was appointed Adjunct Professor at UAB to combine my research activities as an ICREA Professor with teaching at the post-graduate level. In the period 2011-2017 I served as Director of IBB.

Research interests

The main objective of our research group is the development of new strategies to combat infections by multidrug-resistant (MDR) bacteria, in particular of the Gram-negative (GN) group. The increasing emergence and spread of MDR pathogens constitutes at present one of the major threats to public health. The shortage of effective antimicrobials for the treatment of MDR GN infections is particularly critical as cases of pan-resistance accumulate. The discovery of new drug targets and modes of action (MoA), less propitious to the evolution of resistance, has therefore become a pressing need. In parallel, the development of effective vaccines may offer a solution for high-risk population groups. Our team combines a range of computational and experimental techniques for the identification of antimicrobial-target candidates with new MoA and vaccine candidates eliciting prescribed resposes. Much of this work is done in collaboration with the group of Bacterial Molecular Genetics of IBB.

Selected publications

– Yero, Daniel; Conchillo-Sole, Oscar; Daura, Xavier 2021, ‘Antigen Discovery in Bacterial Panproteomes‘. In: Pfeifer B.A., Hill A. (eds) Vaccine Delivery Technology, Methods in Molecular Biology, vol 2183. Humana, New York, NY.

– van Gunsteren, Wilfred F.; Daura, Xavier; Fuchs, Patrick F. J.; Hansen, Niels; Horta, Bruno A. C.; Huenenberger, Philippe H.; Mark, Alan E.; Pechlaner, Maria; Riniker, Sereina; Oostenbrink, Chris 2021, ‘On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues‘, ChemPhysChem, 22, 3, 264 – 282.

– Yero, Daniel; Diaz-Lobo, Mireia; Costenaro, Lionel; Conchillo-Sole, Oscar; Mayo, Adria; Ferrer-Navarro, Mario; Vilaseca, Marta; Gibert, Isidre; Daura, Xavier 2021, ‘The Pseudomonas aeruginosa substrate-binding protein Ttg2D functions as a general glycerophospholipid transporter across the periplasm‘, Communications Biology, 4, 1, 448.

– Junet, Valentin; Farres, Judith; Mas, Jose M.; Daura, Xavier 2021, ‘CuBlock: a cross-platform normalization method for gene-expression microarrays‘, Bioinformatics, 37, 16, 2365 – 2373.

– Serna, Naroa; Carratala, Jose Vicente; Conchillo-Sole, Oscar; Martinez-Torro, Carlos; Unzueta, Ugutz; Mangues, Ramon; Ferrer-Miralles, Neus; Daura, Xavier; Vazquez, Esther; Villaverde, Antonio 2021, ‘Antibacterial Activity of T22, a Specific Peptidic Ligand of the Tumoral Marker CXCR4‘, Pharmaceutics, 13, 11, 1922.

– Junet, Valentin; Daura, Xavier 2021, ‘CNN-PepPred: an open-source tool to create convolutional NN models for the discovery of patterns in peptide sets-application to peptide-MHC class II binding prediction‘, Bioinformatics, 37, 23, 4567 – 4568.

ICREA Memoir 2021