Project ID: plumID:23.045
Name: Minute-timescale simulations of G Protein Coupled Receptor A2A activation mechanism reveal a receptor pseudo-active state
Archive: https://github.com/vmdamore/A2AR-Activation-Simulations/archive/refs/heads/main.zip
Category: bio
Keywords: Path CVs Metadynamics, GPCRs activation transition
PLUMED version: 2.7.1
Contributor: Vittorio Limongelli
Submitted on: 16 Nov 2023
Last revised: 13 Jul 2025
Publication: V. M. D’Amore, P. Conflitti, L. Marinelli, V. Limongelli, Minute-timescale free-energy calculations reveal a pseudo-active state in the adenosine A2A receptor activation mechanism. Chem. 10, 3678–3698 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| Path-CVs_MetaD/apo/plumed.dat |   |
| Path-CVs_MetaD/neca-bound/plumed.dat | |
| Path-CVs_MetaD/zma-bound/plumed.dat | |
Last tested: 25 Jul 2025, 11:39:21
Project description and instructions
Input files (input structures, topology, PLUMED input) for simulations used to investigate the activation mechanism of A2A receptor. The simulations were performed with Gromacs 2020.6 version patched with Plumed 2.7.1
Click here to open manual pages for actions used in this project.
Submission history
[v1] 16 Nov 2023: original submission
[v2] 13 Jul 2025: updated reference
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