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
Publication: V. M. D’Amore, P. Conflitti, L. Marinelli, V. Limongelli, Minute-timescale simulations of G Protein Coupled Receptor A2A activation mechanism reveal a receptor pseudo-active state (2023)

PLUMED input files

File Compatible with
Path-CVs_MetaD/apo/plumed.dat tested on v2.9 tested on master
Path-CVs_MetaD/neca-bound/plumed.dat tested on v2.9 tested on master
Path-CVs_MetaD/zma-bound/plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:46:16

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

Submission history
[v1] 16 Nov 2023: original submission

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plumeDnest:23.045