6533b835fe1ef96bd129ec34
RESEARCH PRODUCT
Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structure.
Gianfranco La MannaFrancesco Ferrantesubject
Tubular aggregates alkaline ions DFTModels MolecularNanotubes PeptideNanotubeChemistrySodiumSodiumStackingGlycineMolecular Conformationchemistry.chemical_elementGeneral ChemistryInteraction energyMolecular physicsPeptides CyclicIonComputational MathematicsZigzagComputational chemistryLattice (order)ThermodynamicsComputer SimulationOligopeptidesdescription
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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-04-24 | Journal of computational chemistry |