Peptide models XXV. Side-chain conformational potential energy surface, E=E(χ1,χ2) of N-Formyl-L-aspartic acid (cas 19427-28-2)amide and its conjugate base N-formyl-l-aspartatamide in their γl backbone conformations

Add time:08/17/2019    Source:sciencedirect.com

Ab initio molecular computations were carried out on the γl backbone conformation of N-formyl-l-aspartic acidamide and its conjugate base N-formyl-l-aspartatamide at the HF/3-21G level of theory. All side-chain conformations were explored for the parent amino acid diamide and its conjugate base. Propionate ion, propionic acid, 3,3-difluoropropionate ion and 3,3-difluoropropionic acid were used to model the side-chain in the anionic and neutral compounds.

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