Long-range charge transfer in donor-peptide bridge-acceptor model systems-A theoretical study

The quantum mechanical calculations were performed to study the effect of geometrical fluctuations of peptide on charge transfer in model oligopeptides linked between donor and acceptor molecules. The charge transfer parameters have been calculated based on the density functional theory method. Resu...

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Bibliographic Details
Published in:International journal of quantum chemistry 2011-11, Vol.111 (14), p.3904-3914
Main Authors: Santhanamoorthi, N., Senthilkumar, K., Kolandaivel, P.
Format: Article
Language:English
Subjects:
charge transfer integral
donor-peptide bridge-acceptor
polypeptides
site-energy
super-exchange coupling
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Summary:The quantum mechanical calculations were performed to study the effect of geometrical fluctuations of peptide on charge transfer in model oligopeptides linked between donor and acceptor molecules. The charge transfer parameters have been calculated based on the density functional theory method. Results show that the overall charge transfer in peptide mediated donor–acceptor complexes is determined by the conformations and chain length of the intermediate peptide bridge. The analysis of excess charge distribution show that the localization of an excess positive and negative charge are strongly depend on the conformations and chain length of the donor–bridge‐acceptor system. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22530