Theoretical Chemistry Accounts

, Volume 125, Issue 3–6, pp 185–191 | Cite as

Charge transfer between DNA and proteins in the nucleosomes

Regular Article

Abstract

Recently X-ray diffraction provided the structure of nucleosomes. External disturbances can unwrap DNA from the histone–protein and their genetic information becomes readable. This is strongly connected with cancer initiation. Therefore, first we performed charge transfer (CT) calculations between polythymidine and a periodic model-protein chain with a lysine or arginine and three glycines. The CT calculations were repeated between the infinite chains using combined solid state physical and quantum chemical methods. We found that the CT between the unit cells of an infinite polythymidine and poly(lysine-triglycine) is 0.04 e and 0.03 e for poly(arginine-triglycine). We investigated the influence of the basis set quality on the calculated CT values using a molecular model built of a thymidine and lysine or arginine. We have calculated also the bands of polythymidine and the two protein model chains. We have found that the differences between the highest level of the valence band of single polythymidine chain and the lowest level of the conduction bands of the model protein chains (6-11 eV depending on the basis set) are too large to assume a direct CT between these two bands.

Keywords

Nucleosome structure Charge transfer between PO4¯–Lys+ Charge transfer between PO4¯–Arg+ Band structure of poly[Lys–triglycine] Band structure of poly[Arg–triglycine] 

Notes

Acknowledgments

We should like to express our gratitude to Professor F. Beleznay for the very fruitful discussions.

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  1. 1.Laboratory of the National Foundation for Cancer ResearchFriedrich-Alexander-University-Erlangen-NürnbergErlangenGermany
  2. 2.Department of Molecular and Biomolecular PhysicsNational Institute for Research and Development of Isotopic and Molecular TechnologiesCluj NapocaRomania
  3. 3.Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of SciencesUniversity of SzegedSzegedHungary

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