Molecular motors (such as kinesin and dynein) transport cargos along microtubules in the cell. Dysfunction of molecular motors leads to many serious diseases. Several computational approaches are developed and applied to study the molecular motors at different levels. Our simulations demonstrate that the long range electrostatic interaction plays several essential roles during dynein’s motion. The electrostatic forces control dynein’s binding position and orientation in each step. The electrostatic binding affinity is also a key factor to determine dynein’s velocity and run length.