Docking & Binding · Amber consortium
End-point free energy — faster than FEP, good for ranking close analogues.
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5–30min
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About this model
MM/GBSA trades FEP's rigour for tractability. It will not give you absolute binding free energies you can trust, but it ranks a congeneric series well enough to guide the next synthesis round.
Standardized I/O contract
Every model in the Hub speaks the same contract, which is what lets the Router and the agent call any of them without special-casing.
Inputs
Complex (PDB)
Trajectory frames
Outputs
ΔG components per residue and total.
