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                    10.8 years ago
        se.raschka
        
    
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    150
    Hi,
I am looking for a tool that optimizes the hydrogen-bond positioning in a protein-ligand complex without torsional or translational changes to the ligand or the protein residues.
Does anyone know about such a tool by chance?
It might sound a little bit weird, but I have an application where this might be useful in an evaluation of docking results and scoring functions without changing the heavy atom RMSD, but removing/minimizing vdW collisions between protein and ligand due to hydrogen atoms.