Structure-Based Discovery of Mouse Trace Amine-Associated Receptor 5 Antagonists

Topology and coordinates files of the Molecular dynamics (MD) simulations of mTAAR5 3D models in complex with the three novel antagonists (Compound 9, 10 and 11, Table S4). We used ACEMD3 (v3.5.1) as a molecular engine, CHARMM36 as force field. The three replicas of 200 ns (xtc files) were concatened in a single trajectory for each system. Water molecules, ions, and membrane atoms (POPC: phosphatidylcholine) atoms were removed from the original trajectories and topology before the upload.