Project ID: plumID:22.028
Name: N-glycan conformer distributions in atomistic simulation
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 tested on v2.9 tested on master
plumed_A2G2S2.dat tested on v2.9 tested on master
plumed_FM5.dat tested on v2.9 tested on master
plumed_M5.dat tested on v2.9 tested on master
plumed_M9.dat tested on v2.9 tested on master
plumed_pucker.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:50:47

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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