Tool:Energy minimization for hydrogen atoms only
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6.3 years ago
se.raschka ▴ 140

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.

 

energy mininmization molecular docking Tool • 1.7k views
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