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 2024, 20:51:17
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.
Submission history
[v1] 07 Apr 2020: original submission
[v2] 27 Jun 2020: updated doi
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