Conclusions

In this QM/MM study we have shown how and why the rate of racemization of $\beta$-$\gamma$-unsaturated-hydroxycarboxylates by Mandelate Racemase can be modulated as a function of the particular electronic properties of the relatively similar substrates. Understanding the main factors that determine that modulation helps us to learn how more efficient substrates or inhibitors can be designed in general for enzymatic reactions.