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 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 is in collaboration with the group of Bacterial Molecular Genetics of IBB, led by I. Gibert.

Selected publications

- Sanchez-Garcia L, Serna N, Mattanovich M, Cazzanelli P, Sanchez-Chardi A, Conchillo-Solé O, Cortés F, Daura X, Unzueta U, Mangues R, Villaverde A & Vázquez E 2017, 'The fusogenic peptide HA2 impairs selectivity of CXCR4-targeted protein nanoparticles', Chemical Communications, 53(33): 4565-4568.

- Huguet C, Fietz S, Rosell-Melé A, Daura X & Costenaro L 2017, 'Molecular dynamics simulation study of the effect of glycerol dialkyl glycerol tetraether hydroxylation on membrane thermostability', Biochimica et Biophysica Acta - Biomembranes, 1859(5): 966-974.

- Scholz EM, Marcilla M, Daura X, Arribas-Layton D, James EA & Alvarez I 2017, 'Human leukocyte Antigen (HLA)-DRB1*15:01 and HLA-DRB5*01:01 Present Complementary Peptide Repertoires', Frontiers in Immunology, 8: 984.

- van Gunsteren WF, Daura X, Hansen N, Mark AE, Oostenbrink C, Riniker S & Smith LJS 2017, 'Validation of Molecular Simulation: An Overview of Issues', Angewandte Chemie International Edition, 56: 2-21.

Selected research activities

CaixaImpulse award ("la Caixa" Foundation & Caixa Capital Risk, ref. CI17-00021) to conduct the valorisation project "AMB Advanced Therapeutics: Potentiating current antibiotics against life-threatening resistant hospital-acquired infections".