Potential energy curves, surfaces and hypersurfaces. A model to follow and understand the conformational transformations in amino acids

András Láng, Anna K. Füzéry, Tamás Beke, Péter Hudáky, András Perczel

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Applicability of two different concepts has been investigated for the exploration of conformational properties of flexible molecules, such as α- and β-amino acids. The first concept is based on multidimensional conformation analysis (MDCA), while the second one is calculation of potential energy curves, surfaces and hypersurfaces (PEC, PES, PEHS). In this study, we investigated four different molecules by ab initio molecular computations. The obtained PECs for histidine and methionine, and PEHS for β-alanine were evaluated and compared to PECs of smaller molecules (ethylimidazole and methyl-ethyl-thioether), with similar functional groups. Prediction of the minima, (i.e. MDCA) worked well for all molecules, however, it generally overestimates the number of minima in molecular systems different from alkanes. Histidine and methionine had several unpredicted minima due to spatial proximity of structurally distant atoms. In addition, MDCA was not able to predict the orientation of the minima of β-Ala. However, our results indicate that MDCA is a reliable tool in exploring molecular conformational properties.

Original languageEnglish
Pages (from-to)163-175
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume675
Issue number1-3
DOIs
Publication statusPublished - Apr 30 2004

Keywords

  • Ab initio
  • Amino acid
  • Multidimensional conformation analysis
  • PEC, potential energy curve
  • PEHS, potential energy hypersurface
  • PES, potential energy surface
  • Potential energy curve, surface and hypersurface
  • Ramachandran map
  • Torsional angle

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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