You are here

contribution of interface residues in binding energy

2 posts / 0 new
Last post
contribution of interface residues in binding energy
#1

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

 

Category: 
Post Situation: 
Wed, 2021-01-20 07:33
rohi

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 ...)

Wed, 2021-01-20 07:39
rmoretti