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Very functional for BDP and MMA. |
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VGPReys
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Nov 20, 2024
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VGPReys
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I tried all of them:
- Compared to a reference structure
- Doing topoaa, flexref, mdref and emref
- Providing inputs with missing atoms.
Everything goes fine !
🚀
amjjbonvin
approved these changes
Nov 20, 2024
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Checklist
Summary of the Pull Request
this Pull Request adds support for new glycans in HADDOCK3, namely:
Removing OH1 and adjusting charges for C1 and O1.
Incorporating C7 and methyl hydrogen charges and types from CHARMM, with additional bond and dihedral setup.
Similar to the MAG group in CHARMM, methyl hydrogen dihedrals and impropers are ignored, pending further discussion.
Ensuring linkage compatibility with glycans like 2AUY and 2OVU.
There is also methyl beta-D-mannopyranoside (YZ0 see https://www.rcsb.org/ligand/YZ0), but it's very rarely present..should it be added as well?
XYS (alpha-D-xylopyranose) (present in 147 PDB entries): Parameters from XYP were copied, with the improper angle adjusted to define an alpha configuration.
RAM (alpha-L-rhamnopyranose) (present in 96 PDB entries): here the topology was available but the glycan was not in the list of possible alpha linkages
ABE (alpha-D-Abequopyranose) (present in 7 PDB entries): the trickiest one probably. Here I followed this strategy:
(H3 C3 O3 HO3),(H5 C5 C6 O6)and(C5 C6 O6 H61)were removed and(H5 C5 C6 H61)was added, as in fucoses and RAMIMPRoper H31 H32 C4 C2 {C3}as in SIA. This did not work as C2 is in SIA CCE and here is CCS, therefore I checked the value of the improper angle for the existing angle in the solved ABE structures. Having verified it is almost equal to SIA's value, I added the corresponding improper to the param file.
Overall this PR extends the current carbohydrate force field to incorporate five new monosaccharides.
Related Issue
Closes #1154