Hi,
In the paper, peptide docking or refinement was mentioned as one possible avenue for ChemNET. Is there a way to specify a chain in the protein to be refined? I only see inputing a small molecule name which I guess I could hack by renaming peptide residues, but is there a better way to do this?
"modeling the conformations of small molecules and constrained peptides both in isolation and in a protein binding site along with the conformations of the interacting sidechains."
Thank you!
Hi,
In the paper, peptide docking or refinement was mentioned as one possible avenue for ChemNET. Is there a way to specify a chain in the protein to be refined? I only see inputing a small molecule name which I guess I could hack by renaming peptide residues, but is there a better way to do this?
"modeling the conformations of small molecules and constrained peptides both in isolation and in a protein binding site along with the conformations of the interacting sidechains."
Thank you!