title: Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure.
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.
authors: Dipartimento di Chimica Fisica F. Accascina, Università degli Studi di Palermo, Viale delle Scienze, 90128 Palermo, Italy.
authors: Francesco
authors: F
authors: Ferrante
authors: Gianfranco
authors: G
authors: La Manna
mesh_terms: D003198:Computer Simulation; D005998:Glycine / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D045333:Nanotubes, Peptide / Q000737:chemistry*; D009842:Oligopeptides / Q000737:chemistry; D010456:Peptides, Cyclic / Q000737:chemistry; D012964:Sodium / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D045333:Nanotubes, Peptide; D009842:Oligopeptides; D010456:Peptides, Cyclic; D012964:Sodium; D005998:Glycine