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, O. Farkas, R. D. Enriz, I. 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
DOIs
Publication statusPublished - Feb 1 2000

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Potential energy surfaces
Peptides
peptides
Conformations
potential energy
Molecular Computers
Ions
Diamide
propionic acid
Propionic acid
Propionates
amino acids
Amino acids
ions
Amino Acids
acids
Acids

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

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "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",
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.",
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",
author = "Salpietro, {S. J.} and A. Perczel and O. Farkas and Enriz, {R. D.} and I. Csizmadia",
year = "2000",
month = "2",
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T1 - 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

AU - Salpietro, S. J.

AU - Perczel, A.

AU - Farkas, O.

AU - Enriz, R. D.

AU - Csizmadia, I.

PY - 2000/2/1

Y1 - 2000/2/1

N2 - 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.

AB - 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.

KW - 3,3- Difluoropropionate ion

KW - 3,3-Difluoropropionic acid

KW - Backbone stabilization by carboxylate and carboxylic ions

KW - Conformations for γ(L) backbone structure

KW - N-formyl-L-aspartatamide

KW - N-formyl-L-aspartic acidamide

KW - Propionate ion

KW - Propionic acid

KW - Side- chain

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