Project ID: plumID:25.007
Name: Shaping the glycan landscape. Hidden relationships between linkage and ring distortion induced by carbohydrate-active enzmyes
Archive: https://github.com/IsabellGrothaus/Data_repository/raw/main/Grothaus_et_al_2025_CAZymes_PLUMED.zip
Category: bio
Keywords: REST-RECT, REST2, glycan, enzyme, CAZyme, steered
PLUMED version: 2.8
Contributor: Isabell Grothaus
Submitted on: 12 Feb 2025
Publication: unpublished
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_M5G0+MII.dat |   |
| plumed_M5G0+MII_steer_conformer.dat | |
| plumed_M5G0+MII_steer_theta.dat | |
| plumed_M5G0.dat | |
| plumed_M5G0_restrain.dat | |
Last tested: 23 Apr 2025, 10:06:24
Project description and instructions
Example plumed.dat files to perform REST-RECT simulations of glycans in solution or bound as substrate to their respective enzyme. GROMACS 2022 was used.
Submission history
[v1] 12 Feb 2025: original submission
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