Fig. 3: Theoretical modelling to explain the experimentally observed amino acid selectivity in RNA oligomerisation.
From: Amino acids catalyse RNA formation under ambient alkaline conditions
a The yields of amino acid-catalysed 2′,3′-cCMP oligomerisation (grey) were correlated to the number of amino acids (black) interacting through hydrogen bonds with the cyclic phosphate group of the substrate nucleotide within an N…O distance of 3.5 Å (#aa H-bonded to cP) determined by classical molecular dynamics simulations. For further details, see Table S1. b−e The spatial distribution of amino acids around the 2′,3′-cCMP nucleotides in molecular dynamics simulations is represented by the three highest density regions (1−3), computed for valine (blue), glycine (olive), lysine (orange), and aspartate (red). For other amino acids, see Fig. S21. Source data for panel (a) is available. MD simulation trajectories are provided in ref. 59.
