Quantum Refinement for COVID-19 (IMAGE)
Caption
Quantum refinement processes are helping researchers at Oak Ridge National Laboratory zero in on key binding sites of the coronavirus spike protein. Ultimately, the refinement fits into a larger computational pipeline that scans through millions of compounds and finds the best ones for further testing. Illustration shows the process of protein structure preparation and fragmentation for quantum chemical docking refinement. In the case of the COVID-19 S-protein the ligand does not form a covalent bond. The colors on the right side indicate different fragments in the FMO formalism.
Credit
Stephan Irle, ORNL
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