Variation of conformational properties at a glance. True graphical visualization of the Ramachandran surface topology as a periodic potential energy surface

Imre Jákli, Svend J. Knak Jensen, Imre G. Csizmadia, András Perczel

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The periodicity of n dihedral angles of a molecular system inspires its description in an n-toroidial space, rather than in an equivalent n-Cartesian space. Thus, the 2-torus representation of the 2-Ramachandran map shows the correct continuity of both of the independent variables (e.g.,φ, ψ) related to its backbone potential energy surface (PES). Such a conversion of coordinate system is applied to the fold description of a typical peptide unit. In a 2-torus mode of representation any point of the PES becomes embedded in its true surrounding, no edges tumble the true topographic nature of the system.

Original languageEnglish
Pages (from-to)82-88
Number of pages7
JournalChemical Physics Letters
Volume547
DOIs
Publication statusPublished - Sep 21 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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