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

This folder contains the first and last frames of MD simulations conducted in this study. 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. The "equilibrium" and "production" folders contain the coordinates and parameters related to the pre-equilibrium and production of the two simulation systems.