Happy New Year, all!
We've just launched a short pair of projects that examine the retrospective performance on ~130 compounds assayed with the isoquinoline scaffold considered in Sprint 5 to help us better understand which assembly state (monmer vs dimer) and protonation state for the Mpro catalytic dyad (His41 / Cys145) is more predictive for future sprints!
PROJ13442 : ligand in complex (limited to wide GPUs)
PROJ13443 : ligand in solvent (limited to narrow GPUs)
This sprint should only run for a few days, and will help us design an optimal Sprint 6!
~ John Chodera // MSKCC
[GPU] 13442-3 (0x22) COVID Moonshot Sprint 5 retrospective
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JohnChodera
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