Project ID: plumID:23.016
Name: Activation/deactivation free-energy profiles for the β2-adrenergic receptor: Ligand modes of action
Category: bio
Keywords: G protein coupled receptor, beta-adrenergic, receptor activation, partial agonism, metadynamics
PLUMED version: 2.5.3
Contributor: Timothy Clark
Submitted on: 27 Apr 2023
Publication: J. C. Calderón, P. Ibrahim, D. Gobbo, F. L. Gervasio, T. Clark, Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action. Journal of Chemical Information and Modeling. 63, 6332–6343 (2023)

PLUMED input files

File Compatible with
plumed.dat tested on v2.9 tested on master
plumed_reweight_2D_microsw_adr_bin.dat tested on v2.9 tested on master
plumed_reweight_microsw_adr_bin.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:15:02

Project description and instructions
Multiple-walkers Metadynamics simulations were performed using GROMACS 2019.4 with the PLUMED 2.5.3 plug-in. Topologies for the receptors were generated using the AMBER99SB-ILDN force field. Ligands were parameterized using the generalized AMBER force field (GAFF) together with AM1-BCC partial charges.

Submission history
[v1] 27 Apr 2023: original submission

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