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Group leader
First Name
F. Javier
Last Name
1 : Full Professor

The main focus of research is the study of biomolecular systems using the theoretical and computational methods of quantum chemistry, classical simulation and molecular modeling. Emphasis is made on the chemical properties of small compounds in condensed phases, the analysis of structure-dynamics-function relationships in proteins, the molecular determinants of biomolecular association and the design of novel bioactive compounds, specifically in drug discovery. In this latter area, the research interests are focused on the design of novel therapeutic strategies for the treatment of neurodegenerative processes and for infectious diseases.

Active research areas are:

  • Chemical reactivity properties and reaction mechanisms
  • Identification of physicochemical principles of biomolecular recognition
  • Disclosing molecular determinants of bioactive ligands
  • Methodological strategies for drug discovery
  • Design of multipotent compounds in neurodegeneration
  • Molecular modelling of antimalarials compounds
  • Development of novel strategies against influenza virus
Publications & Impact: 

See my Google Scholar Profile

Team members:
  • Axel Bidon-Chanal (researcher)
  • Carolina Estarellas (researcher)
  • Josep Maria Campanera (researcher)
  • Jordi Juárez-Jiménez (PhD student)
  • Salomé Llabrés (PhD student)
  • Constantí Seira (PhD student)
  • Ornella di Pietro (PhD student)
  • William Zamora (PhD student)
  • Toni Viayna (PhD student)

Former members:

  • Patricio Flores (post-doc)
  • Antonio Ceacero (post-doc)
  • Haydee Valdes (post-doc)
  • Ana Novo Oliveira (PhD)
  • Carles Galdeano (PhD)
  • Flavio Forti (PhD)
  • Ignacio Soteras Gutiérrez (PhD)
  • Jordi Muñoz-Muriedas (PhD)
  • Alberto Pérez (PhD)
  • Manuel Rueda (PhD)
  • Agnès Noy (PhD)
  • Axel Bidon-Chanal (PhD)
  • José Ramón Blas (PhD)
  • Carles Curutchet (PhD)
  • Elena Cubero (PhD)
  • Xavier Barril (PhD)
  • Begoña Hernández (PhD)
  • Robert Soliva (PhD)
  • Cristóbal Alhambra (PhD)
  • Lidia Cánovas (master)
  • Joaquín Lizondo (master)
  • Andrés Suárez (master)


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Member for
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