CV
Current position
Past appointments
12/2016 -12/2021
Non-tenure track Assistant Professor (fixed-term W1 Junior-Professor)
Jülich Forschungszentrum - INM-9/ IAS-5 Computational Biomedicine
& Heinrich Heine University Düsseldorf - Medical Faculty - Cécile and Oskar Vogt Institute of Brain Research
10/2014 - 09/2016
Marie Curie postdoctoral fellow - COFUND (Beatriu de Pinós) programme
Advisor: Prof. Carme Rovira
Department of Chemistry, Organic Chemistry Section - University of Barcelona
04/2010 - 09/2014
Postdoctoral researcher
Advisor: Prof. Michael L. Klein
Institute for Computational Molecular Science - Temple University
10/2004 - 12/2009
PhD student
Supervisor: Prof. Carme Rovira
Quantum Simulation of Biological Processes Group - Barcelona Science Park
Grants
05/2020
DFG Research Unit 2518 "Functional dynamics of ion channels and transporters - DynIon"
Project: "P6 - Proton transfer and substrate recognition in SLC17 transporters"
Funding agency: Deutsche Forschungsgemeinschaft
Co-PIs: Prof. Paolo Carloni (FZJ, INM-9/IAS-5) and Prof. Christoph Fahlke (FZJ, IBI-1)
Website: https://www.uniklinikum-jena.de/dynion/en/
05/2019
Networking doctoral positions
Project: "Multidisciplinary approach for mapping protein-protein interactions surfaces: From mass spectrometry to computational and cell biology"
Funding agency: FZJ Board of Directors
Co-PIs: Prof. Patricia Hidalgo (FZJ, IBI-1) and Dr. Beatrix Santiago-Schuebel (FZJ, ZEA-3).
05/2018
Doctoral position in Simulation and Data Sciences
Project: "Prediction of ligand protein interactions and brain signaling cascades using machine learning approaches: olfaction as a test scenario"
Funding agency: School for Simulation and Data Sciences
Co-PIs: Prof. Marc Spehr (RWTH Aachen University) and Prof. Alejandro Giorgetti (FZJ).
Computer time grants
11/2023-10/2024
GCS computer time grant
Project Fluc-GS: "Exploring the F2 Site of the Fluc-Ec2 Channel through QM/MM-based Metadynamics Simulations".
Funding agency: Gauss Centre for Supercomputing
Core hours awarded: 16.98 million core-h (Jülich Supercomputing Centre - JUWELS)
Co-PI: Dr. Emiliano Ippoliti (FZJ).
06/2023-12/2023
NHR4CES@RWTH computer time grant
Project p0020569: "Ligand selectivity and activation mechanism of the oxytocin receptor and impact of a disease-linked mutation".
Funding agency: NHR4CES
Core hours awarded: 1.5 million core-h (RWTH Compute Cluster - CLAIX)
Co-PI: Prof. Paolo Carloni (FZJ) & Dr. Xiaojing Cong (IGF-CNRS).
05/2017-04/2018
JARA-HPC computer time grant
Project jara0165: "Molecular basis of agonist access control across bitter taste receptors".
Funding agency: JARA-HPC
Core hours awarded: 1.93 million core-h (RWTH Compute Cluster - CLAIX)
Co-PI: Prof. Alejandro Giorgetti (FZJ).
07/2017-10/2017
RES-BSC computer time grant
Project BCV-2017-2-0004: "Modulation of glycinergic neurotransmission by light-switchable ligands".
Funding agencies: Barcelona Supercomputing Center and Spanish Supercomputing Network
Core hours awarded: 64,000 hours (MareNostrum IV CPU Supercomputer) + 360,000 hours (MinoTauro GPU cluster).
11/2016-02/2017
RES-BSC computer time grant
Project BCV-2016-3-0005: "Modulation of ligand-gated ion channels by light-switchable molecules (continuation)".
Funding agencies: Barcelona Supercomputing Center and Spanish Supercomputing Network
Core hours awarded: 32,000 hours (MareNostrum III CPU Supercomputer) + 120,000 hours (MinoTauro GPU cluster).
07/2016-10/2016
RES-BSC computer time grant
Project BCV-2016-2-0002: "Modulation of ligand-gated ion channels by light-switchable molecules".
Funding agencies: Barcelona Supercomputing Center and Spanish Supercomputing Network.
Core hours awarded: 120,000 hours (MinoTauro GPU cluster).
03/2016-06/2016
RES-BSC computer time grant
Project BCV-2016-1-0003: "Structural and mechanistic insight into cancer-associated mutants of isocitrate dehydrogenase (continuation)".
Funding agencies: Barcelona Supercomputing Center and Spanish Supercomputing Network.
Core hours awarded: 200,000 hours (MareNostrum III CPU supercomputer) + 120,000 hours (MinoTauro GPU cluster).
11/2015-02/2016
RES-BSC computer time grant
Project BCV-2015-3-0007: "Structural and mechanistic insight into cancer-associated mutants of isocitrate dehydrogenase".
Funding agencies: Barcelona Supercomputing Center and Spanish Supercomputing Network.
Core hours awarded: 360,000 hours (MareNostrum III CPU supercomputer) + 160,000 hours (MinoTauro GPU cluster)
Education
12/2009
PhD degree
Autonomous University of Barcelona (Spain).
Research performed at the Barcelona Science Park.
PhD dissertation: "Study of the reactivity of catalases by means of ab initio molecular dynamics" (Link).
05/2006
Master degree
Institute of Biotechnology and Biomedicine, Autonomous University of Barcelona (Spain).
Inter-university programme "Structure and function of proteins".
02/2005
Degree in Biochemistry
University of Barcelona (Spain).
Prize for excellence as undergraduate student.
09/2004
Degree in Chemistry
University of Barcelona (Spain).
Fellowships and awards
10/2014-09/2016
Postdoctoral fellowship Marie Curie / Beatriu de Pinós
Funding agencies: Marie Curie COFUND action (European Union - FP7) and AGAUR (Generalitat de Catalunya).
04/2010-03/2012
Postdoctoral fellowship Beatriu de Pinós (outgoing phase)
Funding agency: AGAUR (Generalitat de Catalunya).
01/2006-12/2009
PhD fellowship for training of research personnel
Funding agency: AGAUR (Generalitat de Catalunya).
10/2004-12/2005
Pre-doctorate scholarship
Funding agency: Barcelona Science Park (Spain).
02/2005
Prize for excellence as undergraduate student
Biochemistry class, University of Barcelona (Spain).