Project ID: plumID:20.002
Name: Exploring conformational dynamics of the extracellular Venus flytrap domain of the GABAB receptor, a path-metadynamics study
Archive: https://github.com/rocello/P-NESTs_files/raw/master/GABAB1_zip-4-NEST.zip
Category: bio
Keywords: Metadynamics, path CVs
PLUMED version: 2.4
Contributor: Riccardo Ocello
Submitted on: 12 Feb 2020
Last revised: 23 May 2020
Publication: L. S. M. Evenseth, R. Ocello, M. Gabrielsen, M. Masetti, M. Recanatini, I. Sylte, A. Cavalli, Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study. Journal of Chemical Information and Modeling. 60, 2294–2303 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed-MetaD.dat |   |
Last tested: 07 May 2025, 18:05:19
Project description and instructions
The following plumed.dat script allows users to perform a Well-Tempered Metadynamics on Venus fly-trap GABAB receptor, in order to simulate conformational changes (open-to-closed), along the pathMSD CV previously parametrized from multiple classical MDs trajecories. All simulations were performed using GROMACS2016 and PLUMED 2.4
Click here to open manual pages for actions used in this project.
Submission history
[v1] 12 Feb 2020: original submission
[v2] 23 May 2020: updated doi
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