Protocol for protein:protein binding energy

[A-Frances]

Dear BFEE2 team,

I am using BFEE2 to determine the binding energy between two large proteins (~150 amino acids for the ‘ligand’ and ~400 amino acids for the ‘protein’, respectively). I am using the geometric route although I suspect it does not adequately account for the large conformational variability of the ‘ligand’. Do you know of a way to take this factor into account? Do you recommend the alchemical route instead, or it will also cause problems?

Best regards, Antonio

[fhh2626]

You can have a look at https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c00487 and https://pubs.acs.org/doi/full/10.1021/acs.jpcb.4c00519, which is also supported by BFEE2