On the electronic band structure of periodic β-pleated sheet polypeptides in the presence of water and ions |
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| Authors: | C -M Liegener P Otto Runsheng Chen J Ladik |
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| Institution: | (1) Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research at the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstrasse 3, D-8520 Erlangen, Germany;(2) Present address: Institute of Biophysics, Academia Sinica, Beijing, P.R. of China |
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| Abstract: | The structure of the possible water surroundings of several periodic polypeptides in the  -pleated sheet conformation has been determined by Monte-Carlo calculations. The resulting water positions have been used to calculate the band structure of the polymers in the effective field of these water molecules. In addition, similar calculations have been performed with sodium ions in the solution. It has been found that the changes of the band widths and of the band gaps are less than 1.8 eV in the presence of water and less than 1.1 eV in the presence of water and ions. The band positions themselves are, however, shifted by up to 3.7 eV in the presence of water and by up to 6 eV in the presence of water and ions.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
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| Keywords: | Polypeptides Hydration Band structure |
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