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Research

Current Projects

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Previous projects

The group of Molecular Engineering develops his work in the field of molecular modelling.

Our main research lines are:

 

Characterization and conformacional classification of peptides and proteins


  • "Conformational characterization of peptides and proteins through molecular dynamics trajectories and iterative simulated annealing techniques and by means of the use of a classification program and grouping the different obtained structures, CLASICO and CLUSTERIT" (Francesc Corcho, Josep Cantó, Juan Jesús Pérez).
  • "Conformational Analysis of some cyclical cage peptides " (Vincent Bisetty, Josep Cantó, Francesc Corcho, Juan Jesús Pérez)

G-protein coupled receptors embedded in lipid bilayers


  • "Molecular dynamics simulations of G-protein coupled receptors with an explicit lipd bilayer" (Arnau Cordomí, Juan Jesús Pérez).

 

Polarization Studies


  • "Study of molecular polarization potentials and polarizabilies. Prediction of molecular reactivity and biological activity" (Lourdes Roset, Jesús Go'mez, Juan Jesús Pérez).

 

Computer-aided drug design


  • "Computacional chemistry application to the study of lligands for the cannabinoide receptor system" (Monica Delgado, Josep Cantó, Juan Jesús Pérez).
  • "Identification of New Drug Leads with a Rational-Drug Design Approach for Bradykinin Antagonism as Anti-asthmatic Therapeutic Strategy" (Patricia Gómez, Francesc Corcho, Josep Cantó, Juan Jesús Pérez).
  • "Application of computational tools to rational drug design" (Marta Pinto, Nuria B. Centeno, Juan Jesús Pérez).

 

Implementation of complex system algorithms

  • "Implementation of complex system algorithms" (David Jimenez, Josep Cantó, Juan Jesús Pérez).