Study the effects of mutations on Protein-Ligand interactions
Project description
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Satumut
satumut is a python package, wrappped around the pmx package that performs saturated mutations on proteins to study their effects on protein-ligand interactions via PELE simulations.
Given a position of a residue within a protein system:
- it mutates to all the other 19 aminoacids by creating 19 PDbs
- Then, it will create the files necessary for the PELE simulations the .yaml and the .sh files for each of the protein systems.
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satumut-0.9.2.tar.gz
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