I have been reading some post looking for an anwer to my question but I still not complitely sure about it. I understand that for a complex, what rosetta gives you is a score that it is no exacly the DG. I would like to know if with the next code, using the standard score funcion, I can calculate for a comple of 2 chain the DG with the formula:
DG= Score_complexe - (Score_chain_A + score_chain_B)
I am building an scoring function to predict DG for a protein-protein complexes and I want to compare its performance with the performance of RosettaDock in a blind test.
from pyrosetta import *
from pyrosetta.teaching import *
scorefxn = get_fa_scorefxn()
f = "complexe.pdb"
pose = pose_from_pdb(f)
score_c = scorefxn(pose)
pose_A = pose_from_pdb(f[0:4]+"_A.pdb")
score_A = scorefxn(pose_A)
pose_B = pose_from_pdb(f[0:4]+"_B.pdb")
score_B = scorefxn(pose_B)
DG = score_c - (score_A + score_B)