Fig. 4: The geometric description of the succinimide formation. | Communications Chemistry

Fig. 4: The geometric description of the succinimide formation.

From: Kinetic, thermodynamic, and ab initio insights of AsnGly isomerisation as a ticking time bomb for protein integrity

Fig. 4

a The Bürgi-Dunitz distance d (Å), NGly-CγAsn and the angle θ (°), NGly-CγAsn-OδAsn are two variables describing the intramolecular conformational changes associated with the backbone-side chain conformational restructuring, required for succinimide ring closure. b In a polar coordinate system, both the waterless and the water assisted IRC paths are plotted, as calculated at the B3LYP/6-31+G(d,p) level of theory.

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