Is there a way to refine glycan chains and maintain glycosidic bonds in 2.4? Oligos are disassociating and becoming monomers in docking schemes between a circular glycan chain and small molecule ligand despite them having linkages in the original pdbs.
Dear user,
In HADDOCK, we do not take into account the linkages provided by the CONNECT statement in the input PDB file.
Instead, we identify covalent bound based on:
- distance
- topology in the force field
Therefore, if that particular linkage topology for the glycan you are interested in is not defined in our force-field, each monomer will be treated separately.
Please, give us the name of your monomeric glycans and the desired linkage, and we can think of implementing it in HADDOCK.
Best regards,
Victor