Fig. 9: Comparison of the transition state structure of the isomerisation reaction with various optimised oligopeptide structures in the presence of explicit water. | Communications Chemistry

Fig. 9: Comparison of the transition state structure of the isomerisation reaction with various optimised oligopeptide structures in the presence of explicit water.

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

Fig. 9

The transition state structure of the water assisted isomerisation reaction associated with (a) Ac-Asn-NH-CH3. The „open” form of the peptide model (b) Ac-Asn-Gly-Arg-NH-CH3, (c) Ac-Asn-Gly-Ala-NH-CH3 and (d) Ac-Asn-Gly-Glu-NH-CH3, calculated with IEFPCM at the B3LYP/6-31+G(d,p) level of theory. (For structural parameters of the molecules see Fig. 9, Supplementary Tables 9–10 within Supplementary Data 2, Supplementary Tables 13–18 within Supplementary Data 2, Supplementary Table 9 within Supplementary Information, Supplementary Table 12 within Supplementary Information).

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