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

✍ Scribed by Francesco Ferrante; Gianfranco La Manna

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
323 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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