Hello,
I am using HADDOCK for peptide-protein complexes and found that the weights used to calculate the HADDOCK score are the following:
HADDOCK-score it0 = 0.01Evdw + 1.0Eelec + 1.0Edesolv + 0.01Eair - 0.01BSA
HADDOCK-score it1 = 1.0Evdw + 1.0Eelec + 1.0Edesolv + 0.1Eair - 0.01BSA
HADDOCK-score itw = 1.0Evdw + 0.2Eelec + 1.0Edesolv + 0.1Eair
May I ask how these weights were obtained and why they would differ in each stage of docking? For the empirical terms like BSA, why must it be subtracted from the score in the first two and not in the last stage?
Any reference paper discussing this for peptide-protein docking with HADDOCK would greatly help as well. So far, I’ve been reading the one by Vangone et al., 2016 but couldn’t find what I was looking for.
Thanks a bunch!