Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure

J Comput Chem. 2007 Oct;28(13):2085-90. doi: 10.1002/jcc.20677.

Abstract

DFT calculations have been carried out to describe the pathway of a sodium ion along the stacking direction of a tubular structure set up by five cyclopeptidic units, which can be considered a suitable model of a hollow tubular structure of indefinite length. A lattice of points inside the tubular structure is defined and the DFT interaction energy values with a sodium ion are obtained. The data allow predicting a zigzag path of the ion inside the hosting structure.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Glycine / chemistry
  • Models, Molecular*
  • Molecular Conformation
  • Nanotubes, Peptide / chemistry*
  • Oligopeptides / chemistry
  • Peptides, Cyclic / chemistry
  • Sodium / chemistry*
  • Thermodynamics

Substances

  • Nanotubes, Peptide
  • Oligopeptides
  • Peptides, Cyclic
  • Sodium
  • Glycine