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FeMoco has been a popular topic for case-study in computing chemistry. Unfortunately I don't think my understanding on the issue is complete because I still have some questions.

  1. If we already know FeMoco's role and the reaction, what is stopping us from clean $NH_3$. Is it because Femoco biosynthesis is not doable in an industrial scale, or another reason?
  2. If we know something works, simulation would give a clearer picture how/why it works, but economically I don't imagine we wouldn't gain much on simulating this. Are we hoping to take the reason it works here to design another enzymes?

Are there any scientific or technical challenges left for a wider application of Femoco?

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    $\begingroup$ For readers: FeMoco is the primary cofactor of nitrogenase. Nitrogenase is the enzyme that catalyzes the conversion of atmospheric nitrogen molecules N2 into ammonia (NH3) through the process known as nitrogen fixation. Studying FeMoco's role in the reaction mechanism for nitrogen fixation is a potential use case for quantum computers. Even limited quantum computers could enable better simulations of the reaction mechanism. Because it contains iron and molybdenum, the cofactor is called FeMoco. Its stoichiometry is Fe7MoS9C. $\endgroup$
    – Poutnik
    Commented May 7 at 7:14
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    $\begingroup$ 1) FeMoco is very energy inefficient. 2) It isn't suitable for industrial application. | Attempts to design a technically viable electrochemical nitrogen fixation process are an ongoing process, with nothing industrially applicable on the horizon. $\endgroup$
    – permeakra
    Commented May 7 at 11:13
  • $\begingroup$ Note that rhizobacteria are kept by plants at such living conditions they suffer by nitrogen deficiency. They developed ability to fix nitrogen at any price. $\endgroup$
    – Poutnik
    Commented May 7 at 11:31
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    $\begingroup$ What research have you done? What is the conversion rate, at various temperatures? How long does the enzyme last? What is its cost? How energy-efficient is the reaction? How must energy be added to maintain it? $\endgroup$ Commented May 7 at 15:27
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    $\begingroup$ Aerobic oxidation of 1 mol of glucose can provide 38-38 mol ATP. FeMoco requires 16 mol ATP to fix 1 mol of N2. In mass, glucose : N2 about 3:1. $\endgroup$
    – Poutnik
    Commented May 7 at 20:37

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We don't know how to assemble the machinery around it

FeMoco is a complicated component in an even more complicated biological mechanism. It isn't even clear we fully understand how it works.

The problem with industrial use is that the process would need to replicate all the other components in the biological machinery. That is extremely hard compared to just growing a suitable plant.

That is why there is a great deal of effort to understand how FeMoco works in detail. If we understood it, chemists might be able to replicate the key features in a system that work work industrially.

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