Fig. 6: Metadynamics analysis of structurally unrelated monomers. | Nature Chemistry

Fig. 6: Metadynamics analysis of structurally unrelated monomers.

From: Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates

Fig. 6

The workflow accurately predicts the relative reactivities of two monomers that are structurally unrelated to monomers 2–8, notably the less reactive (S)-β3-homophenylalanine 9 and the more reactive (S)-β3-homophenylglycine 10. Shown are the FESs produced by the metadynamics workflow as well as the poses and geometries of the two systems at the global minimum.

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