Extended Data Fig. 2: Computational studies on threonine aldolase-catalysed oxidative cross-coupling.
From: Stereoselective amino acid synthesis by photobiocatalytic oxidative coupling
a, Computed energy profile using a theozyme model at the (U)ωB97X-D/6-311+G(2d,2p)-SDD(Ir)/SMD(PhCl)//(U)B3LYP-D3/6-31G(d)-SDD(Ir) level of theory. Except those in external aldimine 13, active-site residues are omitted for clarity. Enthalpy values (ΔH) are with respect to 13. b, Activation enthalpies for radical additions to quinonoid species computed using theozyme and a cofactor-only model. Enthalpies are relative to the van der Waals complex (15). c, Optimized structures of regio- and enantioselectivity-determining radical addition transition states.
