Molecular basis of human norepinephrine transporter reuptake and inhibition - MD simulation files

<p>Molecular Simulation Data Associated with the Manuscript</p> <p>The "simulation system" folder contains the simulation parameters for the LDP and LNR small molecules, as well as the construction files for the two simulation systems.</p> <p>The "equilibrium" and "production" folders contain the coordinates and parameters related to the pre-equilibrium and production of the two simulation systems.</p> <p>LDP: NET-DA</p> <p>LNR: NET-NE</p>