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Universitat Autònoma de Barcelona

in silico modelling of molecular mechanisms at G-protein coupled receptors

Universitat Autònoma de Barcelona
Institut de Neurociències (INc)
Edifici M, Av. de Can Domènech
08193, Bellaterra
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Team Leader

Dr. Jesús Giraldo

Principal Investigator
Phone: +34 935 813 813
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Team Staff

Dr. Pedro Renault

Phone: +34 935 813 813
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Institute Presentation

The Universitat Autònoma de Barcelona (UAB) is one of the major universities of Spain. It is located in Bellaterra, close to Barcelona. The University has over 41,000 students, almost 4,600 researchers and teaching staff, and it hosts more than 6,000 foreign students. UAB is recognized internationally for its quality and innovation in research. It coordinates a potent scientific and technological centre (UAB Sphere), which comprises all the departments, science and technology services, research centres, institutes and university hospitals that are members of UAB. Institut de Neurociències (INc) is a research institute of UAB and it belongs to UAB Sphere. INc is one of the Spanish premier research institutions in the field of brain and nervous system disorders and currently hosts over 200 researchers. Since its foundation in 2003, INc has promoted biomedical research in two strategic areas: (i) Cognitive disorders in ageing and neurodegeneration and (ii) Motor disorders of the nervous system.

Jesús Giraldo leads the Laboratory of Molecular Neuropharmacology and Bioinformatics at INc. The research activities of the group that are related to the present project are mostly devoted to the elucidation of the signalling properties of G-protein-coupled receptors (GPCRs) by computational methods. These investigations are performed through two main branches: (i) molecular structure and dynamics of GPCRs and (ii) mathematical modelling of drug action on these receptors. The former include molecular dynamics simulations of single and oligomeric receptors with particular emphasis on the influence of the lipid composition of the cell membrane. The latter includes mechanistic operational models of agonism and allosterism to quantify the efficacy, cooperativity effects and biased signalling of drugs through GPCRs. Thus, our specific role in QSPainRelief project is to provide a mechanistic understanding of the synergistic effects of proposed combinatorial therapies at the molecular level.