Isabell Grothaus
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isabellgrothaus.bsky.social
Isabell Grothaus
@isabellgrothaus.bsky.social
PostDoc at #Dioscuri Centre in @MCB_UJ and @MPIbp | Computational glycobiochemist
Ultrarunner 🏔
🏳️‍🌈
Thanks @elisafadda.bsky.social for all the suggestions. I can build the correct structure with glycam.org (which is actually correct compared to charmm-gui) but yes, conversion to CHARMM FF will be a pain. Lets see :D
GLYCAM-Web | Utilities for molecular modeling of carbohydrates
Utilities for molecular modeling of carbohydrates.
glycam.org
December 6, 2024 at 12:02 PM
Absolutly, we also see the 1C4 chair conformation as the equilibrium one, however independent from sulfation level. I think this comes naturally with L-fucose.
December 6, 2024 at 12:00 PM
Thanks for the hint. I haven't because we would really like to stick to the CHARMM36 FF and Glycam is only giving glycam06, so the Amber FF version.
December 6, 2024 at 11:52 AM
The picture shows a fucose monosaccharide that has an axial placed sulfated group at C2 (blue circle), although that should be equatorial.
December 6, 2024 at 7:48 AM