Electronic structure of biopolymers and possible mechanisms of chemical carcinogenesis

Autor:	Janos Ladik, Sándor Suhai, Max Seel
Rok vydání:	2009
Předmět:	Chemistry Ab initio Electronic structure Electron Condensed Matter Physics Polaron Atomic and Molecular Physics and Optics Mixed systems Computational chemistry Chemical physics Linear combination of atomic orbitals Aperiodic graph Coherent potential approximation Physical and Theoretical Chemistry
Zdroj:	International Journal of Quantum Chemistry. 14:35-49
ISSN:	1097-461X 0020-7608
Popis:	As an illustration of the applicability of the coherent potential approximation (CPA) method to the treatment of aperiodic biopolymers (DNA and proteins) the results of a calculation with a k-dependent self-energy are presented in the case of the (SN)x and (SN—H)x mixed system. Further we give ab initio SCF LCAO band structures for polyglycine, which were corrected with the aid of the electron polaron model for long-range correlation and with the help of the OÂO method for excitonic effects. Finally, on the basis of the electronic structure of DNA and proteins, different possible mechanisms of chemical carcinogenesis are described.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b55f8077591e4433a614d85ce847ce25 https://doi.org/10.1002/qua.560140708 Zobrazit plný text záznamu Plný text