The team has generated alphafold2 (.pdb) models of a picornavirus protease with a defined catalytic site. We are searching for small molecule inhibitors. You are a biological chemist, chemoinformatics expert, or data scientist expert with protein-ligand simulation using a molecular docking analysis. You will deploy molecular docking and molecular dynamics software of your own choice. You will identify the best ligand candidates in silico in preparation for biochemical enzyme inhibition and in vivo antiviral testing.
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