One-third of FDA approved drugs target G protein-coupled receptors (GPCRs), including dopamine, serotonin and trace-amine associated receptors. Psychiatric drugs, including antipsychotics and antidepressants modulate dopamine and serotonin receptors. Understanding drug-binding kinetics and the underlying molecular mechanisms is important for the development of new ligands targeting psychiatric conditions. In the current project, existing and experimental dopamine- and serotonin receptor ligands will be docked at the corresponding receptors, followed by molecular dynamics simulations to investigate the ligand-binding poses. The results may elucidate differences in ligand-receptor binding that characterize the respective ligands. These data will be correlated with in vivo pharmacological differences between the drugs. As such, the in silico findings may guide prospective experimental studies.