Please use this identifier to cite or link to this item: https://doi.org/10.1166/jctn.2008.1131
Title: Electron charge transfer in linear and cyclic structures of polypeptides
Authors: Santhanamoorthi, N.
Kolandaivel, P.
Renugopalakrishnan, V.
Ramakrishna, S. 
Keywords: Charge transfer
Electronic coupling matrix
Polypeptides
Site-energy
Issue Date: Nov-2008
Citation: Santhanamoorthi, N., Kolandaivel, P., Renugopalakrishnan, V., Ramakrishna, S. (2008-11). Electron charge transfer in linear and cyclic structures of polypeptides. Journal of Computational and Theoretical Nanoscience 5 (11) : 2264-2268. ScholarBank@NUS Repository. https://doi.org/10.1166/jctn.2008.1131
Abstract: 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. Copyright © 2008 American Scientific Publishers All rights reserved.
Source Title: Journal of Computational and Theoretical Nanoscience
URI: http://scholarbank.nus.edu.sg/handle/10635/85109
ISSN: 15461955
DOI: 10.1166/jctn.2008.1131
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