title: A1AR-ADN-Gi-MIPS521
author: Jinan Wang
description: * Simulations described in the following paper: Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia, CJ Draper-Joyce, R Bhola, J Wang, A Bhattarai et. al. Nature, 2021, doi: 10.1038/s41586-021-03897-2 * Simulation lengths: 500ns * System: A1AR bound with adenosine, Gi and MIPS521. * List of simulation trajectories: md-reimaged-100ps-sim1.nc md-reimaged-100ps-sim2.nc md-reimaged-100ps-sim3.nc * Stride: 100 ps / frame * AMBER topology/PDB files for loading the trajectories: sys-protein-amber.prmtop and sys-protein-amber.pdb