CV

Education

Degree (B.Sc. + M.Sc.) in Pharmacy, Universitat de Barcelona (Spain) - 2005-2010
M.Sc. in Biotechnology, Universitat de Barcelona (Spain) - 2010-2011
- Doctoral thesis: Theoretical studies on the binding of amphetaminic derivatives to the alpha4beta2 nicotinic receptor.
- Advisors: F. Javier Luque
PhD in Biotechnology, Universitat de Barcelona (Spain) - 2015
- Doctoral thesis: Computational Exploration of bioactive compounds: Reactivity and ligand-target interactions.
- Advisors: F. Javier Luque and Ramon Pouplana

Research and Work experience

MSc and PhD (Jun 2011 - Jul 2015)
- Computational Biology and Drug Design Group, Faculty of Pharmacy, Universitat de Barcelona (Spain)
- Supervisors: Profs Francisco Javier Luque and Ramon Pouplana
Visiting PhD student (Nov 2013 - Apr 2014)
- Computational & Chemical Biology Lab, Faculty of Pharmacy, Alma Mater Studiorum - Università de Bologna (Italy)
- Supervisor: Prof Andrea Cavalli
PostDoctoral Research Assistant (Jan 2016 - Dec 2017)
- Ulrich Zacariae’s Group, School of Life Sciences, University of Dundee (UK)
- Supervisor: Dr Ulrich Zachariae
PostDoctoral Research Assistant (Jan 2018 - Dec 2018)
- Michel Research Group, School of Chemistry, University of Edinburgh (UK)
- Supervisor: Dr Julien Michel
Applications developer in Data Science (Mar 2019 - Jul 2020)
- EPCC, School of Engineering, University of Edinburgh (UK)
Juan de la Cierva Researcher (Sep 2020 - present)
- Computational Biology Chemistry and Gastronomy, Faculty of Pharmacy and Food Science, Universitat de Barcelona (Spain)

Publications

Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation

Preciado S., Vicente-García E., Llabrés S., Luque FJ. and Lavilla R. (2012) Angewandte Chemie International Edition. 51, 6874–6877.

Evolution of a Multicomponent System: Computational and Mechanistic Studies on the Chemo‐and Stereoselectivity of a Divergent Process

Llabrés S., Vicente-García E., Preciado S., Guiu C., Pouplana R., Lavilla R. and Luque FJ. (2013). Chemistry: European Journal. 2013, 40, 13555-13361

Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies

Llabrés S., García-Ratés S., Cristóbal-Lecina E., Riera A., Borrell JI., Camarasa J., Pubill D., Luque FJ., Escubedo E. (2014) European Journal of Medicinal Chemistry, 81, 35-46.

Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus

Rey-Carrizo M., Barniol-Xicota M., Ma C., Frigolé-Vivas M., Torres E., Naessens L., Llabrés S., Juárez-Jiménez J., Luque FJ., DeGrado W., Lamb R., Pinto L., Vázquez S (2014). Journal of Medicinal Chemistry. 57, 5738-5747

New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode

Rey-Carrizo M., Gazzarrini S., Frigolé-Vivas M., Llabrés S., Juárez-Jiménez J., Font-Bardia M., Naesens L., Moroni A., Luque FJ., Vázquez S. (2015) Eurupean Journal of Medicinal Chemistry. 96, 318-329.

Salomé Llabrés Prat

CV

Education

Research and Work experience

Publications

Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation

Evolution of a Multicomponent System: Computational and Mechanistic Studies on the Chemo‐and Stereoselectivity of a Divergent Process

Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies

Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus

New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode

Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel

Structure of the MacAB–TolC ABC-type tripartite multidrug efflux pump

Modulation of the Neisseria gonorrhoeae drug efflux conduit MtrE

The O-GlcNAc Transferase Intellectual Disability Mutation L254F Distorts the TPR Helix

High-resolution experimental and computational electrophysiology reveals weak β-lactam binding events in the porin PorB

Disease related single point mutations alter the global dynamics of a tetratricopeptide (TPR) α-solenoid domain

On the Binding of Congo Red to Amyloid Fibrils

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

An antibiotic-resistance conferring mutation in a neisserial porin: Structure, ion flux, and ampicillin binding

Energetics of a protein disorder–order transition in small molecule recognitio

Talks

Binding of M2 channel inhibitors with enhanced sampling methods

Bioexcel-2 Tutorial: Preparing to run biomolecular QM/MM simulations with CP2K using AmberTools Online

Bioexcel-2 Tutorial: Practical introduction to QM/MM using CP2K for biomolecular modelling

MacA: a molecular valve within the MacABTolC efflux pump

Two different Enhanced Sampling approaches to overcome timescale sampling limitations: accelerated MD and steeredMD

Teaching

Laboratory Teaching - Instrumental Techniques - Pharmacy

Laboratory Teaching - Practical Laboratory Introduction - Pharmacy

Tutor - Biological Chemistry 1A - Chemistry

Helper - Data Carpentry - Genomics

Helper - Software Carpentry - Chemistry

Laboratory Teaching - Instrumental Analysis - Food Sciences

Laboratory Teaching - Physical Chemistry - Nutrition

Laboratory Teaching - Practical Laboratory Introduction - Nutrition