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(Person in charge : D. FLATTERS)
Structural exploration of proteins (3 ECTS)
Person in charge: L. REGAD
Program :
Structural analysis of the target 3D- STRUCTURE-BASED PREPARATION
Optimize a therapeutic target, model the loops of a target. Analysis of protein structure and variability at the global, local and pocket levels. Search for druggable pockets and the effect of mutations.
Targeted Skills: To provide students with the basis for advanced exploration of protein structure in preparation for the search for active compounds
3D Macromolecule Analysis :
1) Construction of 3D protein models by homology modeling and advanced sequence alignment (modeller, pymol), loop optimization
2) Study of mutations and structural variability, (SA-Conf )
3) Identification-estimation of pockets and their druggability (Pockdrug )
4) Metadynamics and accelerated dynamics
5) MMPBSA
Structural analysis of the target 3D- STRUCTURE-BASED PREPARATION
Optimize a therapeutic target, model the loops of a target. Analysis of protein structure and variability at the global, local and pocket levels. Search for druggable pockets and the effect of mutations.
Targeted Skills: To provide students with the basis for advanced exploration of protein structure in preparation for the search for active compounds
3D Macromolecule Analysis :
1) Construction of 3D protein models by homology modeling and advanced sequence alignment (modeller, pymol), loop optimization
2) Study of mutations and structural variability, (SA-Conf )
3) Identification-estimation of pockets and their druggability (Pockdrug )
4) Metadynamics and accelerated dynamics
5) MMPBSA