Project ID: plumID:22.028
Name: N-glycan conformer distributions in atomistic simulation
Archive: https://github.com/IsabellGrothaus/Data_repository/raw/main/Grothaus_et_al_2022_PLUMED.zip
Category: bio
Keywords: REST2, RECT, N-glycan, pucker
PLUMED version: 2.7
Contributor: Isabell Grothaus
Submitted on: 15 Jun 2022
Publication: I. L. Grothaus, G. Bussi, L. Colombi Ciacchi, Exploration, Representation, and Rationalization of the Conformational Phase Space of N-Glycans. Journal of Chemical Information and Modeling. 62, 4992–5008 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_A2G2.dat |   |
| plumed_A2G2S2.dat | |
| plumed_FM5.dat | |
| plumed_M5.dat | |
| plumed_M9.dat | |
| plumed_pucker.dat |   |
Last tested: 17 Apr 2024, 07:18:29
Project description and instructions
Plumed files to perform enhanced sampling simulations using the method REST-RECT for different N-glycans. All dihedral angles in the glycan are biased as well as the glycan itself effectively heated via REST2. One exemplary plumed file to construct 2D free energy plots along the puckering coordinates phi and theta.
Submission history
[v1] 15 Jun 2022: original submission
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