Project ID: plumID:20.006
Name: Class B GPCR activation mechanism
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
NEST/metad_GCGR/plumed.dat tested on v2.7 tested on master
NEST/metad_GCGR-GPR/plumed.dat tested on v2.7 tested on master

Last tested: 12 May 2021, 10:01:29

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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