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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
The text was updated successfully, but these errors were encountered:
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
The text was updated successfully, but these errors were encountered: