Project ID: plumID:20.006
Name: Class B GPCR activation mechanism
Archive: https://github.com/Gervasiolab/Gervasio-Protein-Dynamics/raw/master/GCGR-metad/NEST.zip
Category: bio
Keywords: metadynamics, well-tempered ensemble, multiple walkers, Parallel-tempering metadynamics, GPCRs, ligand binding
PLUMED version: 2.4.3
Contributor: Francesco Gervasio
Submitted on: 07 Apr 2020
Last revised: 27 Jun 2020
Publication: G. Mattedi, S. Acosta-Gutiérrez, T. Clark, F. L. Gervasio, A combined activation mechanism for the glucagon receptor. Proceedings of the National Academy of Sciences. 117, 15414–15422 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| metad_GCGR/plumed.dat |   |
| metad_GCGR-GPR/plumed.dat | |
Last tested: 22 Apr 2025, 10:21:23
Project description and instructions
These are the input files used to fully converge the free energy landscapes of the glucagon receptor activation with and without G-protein. The input files were used with GROMACS 2016.3 and PLUMED 2.4.3 using the AMBER14SB force field, phospholipid topologies from LipidBook.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 07 Apr 2020: original submission
[v2] 27 Jun 2020: updated doi
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