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Ejecuta FoldX 5.0 en consola windows para un grupo numeroso de estructuras PDB.

Descarga bajo licencia FoldX 5.0 de http://foldxsuite.crg.eu/

Run REPAIRPDB

It is highly recommended to repair your structures before you do any modelling with FoldX. RepairPDB identify those residues which have bad torsion angles, or VanderWaals' clashes, or total energy, and repairs them.

It can be run using the command line:

start foldx5.exe --command=RepairPDB --pdb=name-file.pdb

Python script for repair big number of PDBs, inside the same folder that foldx.exe and all PDB files.



Run REPAIRPDB

It determines the interaction energy between 2 molecules (chain A and B of one pdb) or 2 groups of molecules. The way it operates is by unfolding the selected targets and determining the stability of the remaining molecules and then subtracting the sum of the individual energies from the global energy. In case there is a metal bound between the two molecules it will assign it to the one which makes the stronger interactions with the metal.

It can be run using the command line:

start foldx5.exe --command=AnalyseComplex --pdb=name-file.pdb --analyseComplexChains=A,B

Python script for calculate the interaction energy on big number of PDBs, inside the same folder that foldx.exe and all PDB files.



Download both py files.








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