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The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy calculation. To evaluate a docking target function we compared positions of its minima with the experimentally known pose of the ligand in the protein active site. We evaluated five docking target(More)
To guarantee the highest productivity of the supercomputer, its maintenance requires constant monitoring of the performance of all critical components, discovering all types of failures, automatic decision-making in case of a failure, and immediate operator notification about the supercomputer's current status. Until all of these requirements are met,(More)
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