All-atom Molecular Dynamics Simulation of Human M2 muscarinic acetylcholine receptor in complex with an agonist and antagonist

The provided data concern two 500 ns long full atomistic molecular dynamics simulations of the human M2 muscarinic acetylcholine receptor in complex with one of its agonists and antagonist. In both of them the receptor is embedded in bi-layer phospholipid membrane whose composition mimics the neuronal one. The simulation box is filled with water molecules and the amount of Sodium and Chloride ions needed to neutralize the system and setting the ion concentration to a physiological condition. The simulation has been performed at 300K after 50 ns equilibration. The provided data can be employed to investigate the dynamics of pharmacological relevant trans-membrane receptor under physiological conditions.