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Electron Charge Transfer in Linear and Cyclic Structures of Polypeptides

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Density functional theory has been used to investigate the intramolecular charge transfer, hole and electron, in linear and cyclic structures of [L-Ala-L-Val (AV)]3 and [L-Val-L-Ala(VA)]3 based on the Tight binding Hamiltonian approach. The linear and cyclic structures of (AV)3 and (VA)3 have been optimized at B3LYP/6-311G(d, p) level of theory. After the geometry optimization, the fragment calculations have been performed in order to calculate the values of the charge transfer integrals, spatial overlap integrals and site-energies involved in the transport of both positive and negative charges through the peptide bonds of polypeptide. The calculations show that the conductivity property in peptides varies considerably with conformations of linear or cyclic structures and intramolecular interactions like H-bonding.
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Keywords: CHARGE TRANSFER; ELECTRONIC COUPLING MATRIX; POLYPEPTIDES; SITE-ENERGY

Document Type: Research Article

Publication date: 2008-11-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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