08/11/2025
research article
Cryo-EM ligand building using AlphaFold3-like model and molecular dynamics
The authors present an approach that integrates AI with cryo-EM density-guided simulations to fit ligands into experimental maps. Using three inputs: 1) a protein amino acid sequence, 2) a ligand specification, and 3) an experimental cryo-EM map, they validated the approach on a set of biomedically relevant protein-ligand complexes including kinases, GPCRs, and solute transporters.
Image credit: Haloi, Howard, Lindahl
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