HIGHLIGHTS
- who: Alfonso Trezza from the DepartmentUniversity of have published the Article: An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors, in the Journal: Scientific Reports Scientific Reports of 22/05/2020
SUMMARY
SuMD were used to sample the binding of hACE2 to RBD and to probe the binding of hACE2 to RBD-Simeprevir/Lumacaftor complexes. SuMD methodology relies on a tabu-like algorithm that monitors the distance between hACE2 and centre of mass of the RBD binding_site during unbiased MD simulations to sample a binding event . . .
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