Simulation of the diffusion‐controlled reaction between superoxide and superoxide dismutase. I. Simple models

A Brownian dynamics simulation method is used to study the diffusion‐influenced bimolecular reaction between superoxide and superoxide dismutase (SOD). Using simple models, the details of which are based on the crystallographic structure of SOD, it is found that the electrostatic charge distribution of SOD serves to guide superoxide into the active site and enhance the diffusion‐controlled rate constant by about 40%.