The N2 fixing bacterium Azotobacter vinelandii carries a molybdenum storage protein, referred to as MoSto, able to bind 25-fold more Mo than needed for maximum activity of its Mo nitrogenase. Furthermore, we discovered a strong linear dependence between DFT and empirical formation constants, which opens the door for a systematic rescaling. The agreement between computed and experimental speciation diagrams is excellent. 105 multi-species chemical equilibrium (MSCE) non-linear equations and found which set of reactions fitted best with the experimental data available.Making use of graphs, we set up and solved 2.8 In our model, we include variables such as pH, temperature and ionic force because they have a determining effect on driving the reaction to a specific product. As a first example, we apply our method to the formation of octamolybdate. We present a new computational methodology that identifies the reaction mechanism for the formation of metal-oxide clusters and provides a speciation model from first-principles and in an automated manner. The self-assembly mechanisms of polyoxometalates (POMs) are still a matter of discussion owing to the difficult task of identifying all the chemical species and reactions involved.
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