Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations

S. J. Salpietro, A. Perczel, Ö Farkas, R. D. Enriz, I. G. Csizmadia

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32 Citations (Scopus)

Abstract

Ab initio molecular computations were carried out on the γ(L) 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. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)39-63
Number of pages25
JournalJournal of Molecular Structure: THEOCHEM
Volume497
Issue number1-3
DOIs
Publication statusPublished - Feb 1 2000

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Keywords

  • 3,3- Difluoropropionate ion
  • 3,3-Difluoropropionic acid
  • Backbone stabilization by carboxylate and carboxylic ions
  • Conformations for γ(L) backbone structure
  • N-formyl-L-aspartatamide
  • N-formyl-L-aspartic acidamide
  • Propionate ion
  • Propionic acid
  • Side- chain

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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