www.nature.com/articles/s41...
www.nature.com/articles/s41...
Unusual sugars, missing parameters…
I’ve been working on extending the GLYCAM builder to include them — together with @robertamarchetti.bsky.social, @olivercgrant.bsky.social and the group of Prof. Woods.
Preprint👇
www.biorxiv.org/content/10.6...
Unusual sugars, missing parameters…
I’ve been working on extending the GLYCAM builder to include them — together with @robertamarchetti.bsky.social, @olivercgrant.bsky.social and the group of Prof. Woods.
Preprint👇
www.biorxiv.org/content/10.6...
[4DGlcpb1-6[DNeup5Aca2-3DGalpb1-4]DGlcpNAcb1-3DGalpb1-]<25>OH.
[4DGlcpb1-6[DNeup5Aca2-3DGalpb1-4]DGlcpNAcb1-3DGalpb1-]<25>OH.
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
Unusual sugars, missing parameters…
I’ve been working on extending the GLYCAM builder to include them — together with @robertamarchetti.bsky.social, @olivercgrant.bsky.social and the group of Prof. Woods.
Preprint👇
www.biorxiv.org/content/10.6...
Here's an N-Acetylglucosamine:
Here's an N-Acetylglucosamine: