text: Recently the possibility of study such compounds using molecular modeling assisted by informatic software has opened new possibilities in the study of the redox reaction of biomimetic compounds. For example, using "Density Functional Theory" (DFT) computer modeling made it possible to propose a catalytic pathway of H binding on the catalytic center of hydrogenase (Greco). Other example of the application of computational modeling in the study of hydrogenases is the work done by Breglia et al., whose results shows the chemical pathway of how oxygen inhibited the redox reaction of [NiFe] hydrogenases.