Hemoglobin, the biomolecule that breathes, modeled with Boltz-2.
With the recent release of #Boltz2, I gave it a try for modeling hemoglobin. Hemoglobin structures were likely included for training, and this was just a fun test, but it’s awesome to see this modeling in action!
Alchemical free energy simulations will remain a crucial step in teh drug design process for their accuracy and reliability, especially in binding pockets that rearrange to accommodate different ligands.
www.deepmirror.ai/post/boltz-2...
#opensource #compchem #boltz2
Models like Boltz-2 don’t replace expensive physics-based calculations—they allow you to do fewer of them. The practical workflows will be to use Boltz-2 (or similar) for an initial screening, and proper FEP for a "second pass" step.
#ComputationalChemistry
#DrugDiscovery
#MachineLearning
#Boltz2
