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(Receptor, ReferenceLigand, DistanceThreshold) -> List<FlexibleResidue>
Select receptor residues within a specified radial angstrom distance of a reference ligand to treat as flexible during docking simulation.
Problem it solves
Allowing entire receptors to be flexible is computationally prohibitive, requiring target restriction to the pocket.
Consumes
Emits
The real projects this mechanism was found in. Attribution is the point — this is how the best teams actually do it.