Computational Approach to Molecular Catalysis by 3d Transition Metals: through DFT spectroscopic with molecular docking

Pharmaceutical Chemistry

Metal structures play an important role in agriculture, pharmacy and industry. Ligand, a metal surrounded by a set of ions or moleMnles, is used to prepare complex substances called sciff bases, Two approaches are particularly popular within the molecular docking community. One approach uses matching technique that describes the protein and the ligand as complementary surfaces .The second approach simulates the docking process in which the ligand-protein pair wise interaction energies are calculated . Both approaches are outlined below. Shape c/ shape complementarity methods describe the protein and ligand as a set of features that make them dockable Two approaches are particularly popular within the molecular docking community. One approach uses matching technique that describes the protein and the ligand as complementary surfaces .The second approach simulates the docking process in which the ligand-protein pair wise interaction energies are calculated . Both approaches are outlined below. Shape complementarity Geometric matching/ shape complementarity methods describe the protein and ligand as a set of features that make them dockable.

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