ENGMOL

Molecular Engineering :

This group works on molecular modelling and collaborates with different pharmaceutical companies.

The main lines of research are the development of algorithms for both conformational exploration of peptides and proteins and for subsequent analysis of the obtained confirmations, modelling of G-protein coupled receptors, including in liquid bilayers, design of combinatorial libraries using an analysis of molecular diversity, and obtaining new compounds by means of rational design (rational drug design).

The molecular engineering laboratories currently have the following equipment :

A cluster of more than 30 processors for intensive calculations.
Four Silicon Graphics workstations.
Access to the computers of the CEPBA and Barcelona Supercomputing Center.
These laboratories also use a wide range of software for molecular modelling, such as InsightII, Macromodel, Glide, MOE, AutoDock, GRID and AMBER.

Contacts :

JUAN JESUS PÉREZ GONZÁLEZ

juan.jesus.perez@upc.edu

Scientific output :

eprints upc

Group Website :

http://engmol.upc.edu