contribution of interface residues in binding energy

[Anonymous]

Hello

Is the any specific code or application in Rosetta that can measure the contribution of interface residues in binding energy of ligand docking?

 

Thanks

 

[Anonymous]

I’d probabably look into the residue_energy_breakdown application: https://www.rosettacommons.org/docs/latest/application_documentation/analysis/residue-energy-breakdown

You should be able to see the energies attributed to interaction with the ligand residue on a per-residue basis. (Along with what the terms are – you can read Alford et. al. https://pubmed.ncbi.nlm.nih.gov/28430426/ to get a description of what each of the terms “mean”, so you can get a sense if the energy of interaction is primarily from hydrogen bonds or electrostatics or …)

[Author]

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