Jesús Giraldo Arjonilla

Jesús  Giraldo Arjonilla




Jesús Giraldo Arjonilla

Academic Staff

+34 935 813 813



Department of Biochemistry and Molecular Biology
Institut de Neurociències
Faculty  of Medicine (room M3 321C)
Universitat Autònoma de Barcelona (UAB)
Bellaterra Campus 08193-Cerdanyola del Vallés

Preventive Medicine and Public Health

Thesis number in address

Jesús Giraldo obtained his PhD in Chemistry at Universitat Autònoma de Barcelona (UAB) in 1992. He carried out postdoctoral stays in 1995 and 1996 at the Service de Conformation des Macromolécules Biologiques et de Bioinformatique (Université Libre de Bruxelles), headed by Prof. Shoshana J. Wodak. In 1997 Dr. Giraldo became associate professor of the Biostatistics Unit of the Faculty of Medicine (UAB). He joined the Neurosciences Institute (UAB) on its foundation in 2003, and established there his research group. Along the latter period his research focused mainly on the elucidation by computational methods of the mechanisms of G protein-coupled receptor signal transduction.

Dr. Jesús Giraldo is the coordinator of the Laboratory of Molecular Neuropharmacology and Bioinformatics research group, and leads his own laboratory:



Laboratory members:
James Dalton,PhD
David Roche, PhD

Pedro Renault, PhD


PhD students:
Agustin Bruzzese
Adrià Ricarte
Óscar Díaz



The Laboratory of Dr. Jesús Giraldo is an interdisciplinary team composed of chemists, biologists and mathematicians. Their general goal is investigating through computational methods the molecular mechanisms responsible for physiological responses to gain new biological knowledge with potential therapeutic impact. To this end, the G protein-coupled receptor (GPCR) superfamily has been selected as their major research area. GPCRs are involved in many neurologic and psychiatric disorders and, consequently, they are one of the main targets of current medicines. The group follows integrative approaches comprising mathematical modeling and molecular dynamics simulations at various scales of structural and functional complexity, including biased signaling, allosterism and receptor oligomerization.



1) Molecular modeling and dynamics simulations of GPCRs.

Our objective is to provide a better understanding of the molecular mechanisms associated with the complexity of receptor structure and function, in particular receptor homo- and heteromerization, allosteric modulation, receptor constitutive activity and functional selectivity.

In particular we focus on class C metabotropic glutamate receptors, their heteromeric interactions with class A GPCRs and their proposed involvement in different neurological diseases including chronic pain, schizophrenia and depression. Of special relevance, this investigation also includes the control of receptor activity by photoswitchable ligands. State-of-the-art in silico techniques includes receptor homology modeling, induced-fit docking, protein-protein interactions and molecular dynamics simulations.


2. Mathematical modeling of GPCRs.

This research line runs in parallel with our molecular research and with mutual feedback. Our objective is to construct mathematical models which include in their expressions the current receptor main topics such as inverse agonism, superagonism, allosteric modulation and receptor oligomerization. We are developing mathematical models in the framework of the operational model of agonism and allosterism (see Roche et al. Br J Pharmacol. 2013;169(6):1189-202 for review) focusing on the mechanistic aspects of drug action.


3. Computer science, bioinformatics and biostatistics. 

Our objective is the construction of new bioinformatics tools for more rigorous and efficient data analysis. Currently, we have developed an evolutionary optimization algorithm, which can successfully obtain parameter estimates of equations with many parameters and various local minima (typical of complex pharmacological conditions). We collaborate with artificial intelligence specialists (Alfredo Vellido and René Alquézar, UPC) in the systematic analysis of GPCR classification by machine learning methods. We are also active in data mining and big data analyses in biology and pharmacology.




1. Title: Effective combinational treatment of chronic pain in individual patients, by an innovative quantitative systems pharmacology pain relief approach

Reference: 848068-2

Principal Investigator WP5: Jesús Giraldo

Funding Entity: Horizon 2020 Framework Programme

Call: H2020-SC1-2019-Two-Stage-RTD

Participant entitites: Universiteit Leiden; In Silico Biosciences, Inc., PD-value B.V., Concentris Research Management GmbH, Universitat Autònoma de Barcelona, Universitat Pompeu Fabra, Università di Bologna, Université Catholique de Louvain, Stichting Centre for Human Drug Research, Cliniques Universitaires Saint-Luc.

Duration from: 01/01/2020 to: 31/12/2024

Funding amount: 340,875 €


2. Title: Genomic, epigenetic and proteomic biomarkers in psychosis: a translational approach including high-risk individuals, patients with schizophrenia and animal models (GEPI-BIOPSY)

Reference: ISCIII-AES-2019/002962

Principal Investigator: Javier Labad

Funding Entity: Ministerio de Ciencia, Innovación y Universidades. Instituto de Salud Carlos III. Proyectos de Programación Conjunta Internacional.


Participant entitites: Fundación Parc Taulí (Spain). Institute of Psychiatry and Neuroscience of Paris (France). University Hospital, Ludwig Maximilian University, Institute of Psychiatric Phenomics and Genomics (Munich, Germany).

Duration from: 01/01/2020 to 31/12/2022:

Funding amount: 174,945 €


3. Title: Multidisciplinary approach to the pharmacological complexity of drug targets for neurologic and psychiatric disorders

Reference: SAF2017-87199-R

Principal Investigator 1: Jesús Giraldo

Principal Investigator 2: Jordi Ortiz

Funding Entity: Ministerio de Ciencia, Innovación y Universidades

Participant entities: Universidad Autónoma de Barcelona

Duration from: 01/01/2018 to: 31/12/2020

Funding amount: 100,000 €




  • Bin Zhou (19/10/2018; supervisor Dr. J. Giraldo). Neuroscience PhD Program (UAB). “Mathematical modeling of oligomerization and biased signaling of GPCRs”.
  • Joan Font Ingles (9/6/2017; supervisors Dr. A. Llebaria and Dr. J. Giraldo). Chemistry PhD Program (UB). “Deciphering the role of peripheral and central nervous system metabotropic glutamate receptors in neuropathic pain with photoactivable ligands”.
  • Martha-Ivón Cárdenas (18/09/2017; supervisors Dr. A. Vellido and Dr. J. Giraldo). Artificial Intelligence PhD Program (UPC). “A Computational Intelligence Analysis of G Protein Coupled Receptor Sequences for Pharmacoproteomic Applications”.
  • David Roche Vallés (24/7/2015; supervisors Dr. Debora Gil and Dr. J. Giraldo). Informatics PhD Program (UAB). “A Statistical Framework for Terminating Evolutionary Algorithms at their Steady State”.




We are currently collaborating with the following researchers:

  • Jean-Philippe Pin and Philippe Rondard. Institut de Génomique Fonctionnelle, CNRS UMR 5203, Université de Montpellier, Montpellier, France; INSERM, U661, Montpellier, France.
  • Francisco Ciruela. Unitat de Farmacologia, Departament Patologia i Terapèutica Experimental, Facultat de Medicina, IDIBELL-Universitat de Barcelona, Barcelona, Spain.
  • Alfredo Vellido and René Alquezar. Ciències de la Computació, Universitat Politècnica de Catalunya.
  • Diego Palao, Xavier Labad and Narcís Cardoner. Department of Mental Health, Parc Taulí Hospital Universitari.
Selected articles:
1. Revealing the Mechanism of Agonist-Mediated Cannabinoid Receptor 1 (CB1) Activation and Phospholipid-Mediated Allosteric Modulation
Díaz Ó, Dalton JAR*, Giraldo J*
Journal of Medicinal Chemistry 2019;62(11):5638-5654
2. Can Adding Constitutive Receptor Activity Redefine Biased Signaling Quantification?
Zhou B, Hall DA, Giraldo J*
Trends in Pharmacological Sciences 2019;40(3):156-160
3. Quantifying the allosteric interactions within a G-protein-coupled receptor heterodimer
Zhou B, Giraldo J*
Drug Discovery Today 2018;23(1):7-11
4. A method for the quantification of biased signalling at constitutively active receptors
Hall DA*, Giraldo J*
British Journal of Pharmacology 2018;175(11):2046-2062
5. Overlapping binding sites drive allosteric agonism and positive cooperativity in type 4 metabotropic glutamate receptors
Rovira X, Malhaire F, Scholler P, Rodrigo J, Gonzalez-Bulnes P, Llebaria A, Pin JP, Giraldo J*, Goudet C*
The FASEB Journal 2015;29(1):116-30.
Institut de Neurociències
Tel: 93 581 3861 / Fax: +34 93 581 3327

Facultat de Medicina. Edifici M-1
Avinguda de Can Domènech - Campus de la UAB · 08193
Bellaterra (Cerdanyola del Vallès) · Barcelona