Catalysis by enzymes: The biological ammonia synthesis

Enzymes are nature's own catalysts and fundamental for life, as they catalyze essentially all biological processes. Compared to inorganic catalysts, however, their structure and function is immensely more complicated. Computational modeling has played an increasing role in elucidating enzyme mechanisms, as it can provide information complementary to experimental techniques. Elucidating enzyme structure and mechanism is not only important to understand the basic functions of life, they can also help to find and develop inorganic catalysts. In this review, an overview of recent computational developments for the enzyme nitrogenase will be given. Nitrogenase catalyzes ammonia synthesis, which is also a very important reaction in inorganic catalysis, and insight on enzyme structure and function could provide understanding on how to design biomimetic catalysts for low temperature ammonia synthesis.