Project ID: plumID:23.038
Name: Determinants of Neutral Antagonism and Inverse Agonism in the β2-adrenergic receptor
Archive: https://github.com/jacquecr23/Activation_ADRB2_antagonism_inverse_agonism/raw/main/antagonism_inverse_agonism.zip
Category: bio
Keywords: protein coupled receptor, beta-adrenergic, receptor activation, antagonism, inverse agonism, metadynamics
PLUMED version: 2.5.3
Contributor: Timothy Clark
Submitted on: 25 Sep 2023
Publication: J. C. Calderón, P. Ibrahim, D. Gobbo, F. L. Gervasio, T. Clark, Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor. Journal of Chemical Information and Modeling. 64, 2045–2057 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed.dat |   |
Last tested: 22 Apr 2024, 20:41:46
Project description and instructions
Multiple-walker 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] 25 Sep 2023: original submission
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