Extended Data Fig. 8: Alternative mechanism for the formation of glycine in the Miller experiment simulation. | Nature Chemistry

Extended Data Fig. 8: Alternative mechanism for the formation of glycine in the Miller experiment simulation.

From: Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Extended Data Fig. 8: Alternative mechanism for the formation of glycine in the Miller experiment simulation.The alternative text for this image may have been generated using AI.

In this pathway, the final step to form glycine involves H-abstraction from H3O, which chemical intuition would label as a cationic species (H3O+). The penultimate species (\({{{{\rm{C}}}}}_{2}{{{{\rm{H}}}}}_{4}{{{{\rm{NO}}}}}_{2}^{-}\)) formed prior to glycine, therefore, cannot be unambiguously labeled as an anion or a radical. The uncertainty regarding the ionic nature of this mechanism illustrates an issue with electron-agnostic MLIPs, like ANI-1xnr. The depiction of bond orders, charges on ions, and radical species is based simply on chemical intuition, since ANI-1xnr does not provide explicit bonding, orbital, or electronic information.

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