A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine

András Láng, Krisztina György, Imre G. Csizmadia, András Perczel

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The conformational space for the five L type backbone forms of N-formyl-L-methioninamide has been explored by ab initio computation. Initially, we expected 135 conformers associated with the five L type backbone forms (right-handed α-helix or αL, β-pleated sheet or βL, inverse γ-turn or γL, δ L and poly-Proline II or εL). Using computation of RHF/3-21G level of theory, we describe 77 conformers by their five independent variables: ψ, ψ, χ1, χ2, χ 3. The βL conformers of N-formyl-L-methioninamide were compared with N-acetyl-L-homocysteine-methylamide and the different backbone forms of N-formyl-L-methioninamide were also compared. Calculation of stabilization energies of the conformers was completed.

Original languageEnglish
Pages (from-to)219-241
Number of pages23
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • Ab initio computations
  • Amino acid
  • Molecular conformation
  • Multidimensional conformation analysis (MDCA)
  • Peptide model
  • Ramachandran potential energy surface (PES)

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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