Substrate steering by electrostatic fields of enzymes: visualization by computer graphics

The rates of reactions catalysed by certain enzymes are increased by electrostatic effects that steer substrate molecules toward the active sites of the enzyme. This phenomenon can be studied by using Brownian dynamics simulation to generate and analyse diffusional trajectories of substrate in the field of an enzyme. The paper demonstrates that computer graphics can be used to show how electrical fields influence the special dependence of substrate flux as calculated by Brownian dynamics. Because of the statistical noise associated with typical simulation runs, filtering techniques are helpful in determining systematic trends in the graphic displays.