Charge transfer between DNA and proteins in the nucleosomes
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.
KeywordsNucleosome structure Charge transfer between PO4¯–Lys+ Charge transfer between PO4¯–Arg+ Band structure of poly[Lys–triglycine] Band structure of poly[Arg–triglycine]
We should like to express our gratitude to Professor F. Beleznay for the very fruitful discussions.
- 3.Elgin CR, Workman JL (2000) Chromatin structure and gene expression. Oxford University Press, OxfordGoogle Scholar
- 7.Weinstein B personal communicationGoogle Scholar
- 8.Ladik J (2000) Int J Quantum Chem 78:150. doi:10.1002/(SICI)1097-461X(2000)78:6<450::AID-QUA6>3.0.CO;2-K CrossRefGoogle Scholar
- 9.Ladik J, Förner W (1994) The beginnings of cancer in the cell. Springer, HeidelbergGoogle Scholar
- 25.Gianolo L, Clementi E (1980) Gazz Chim Ital 110:179Google Scholar
- 29.Mintmire JW (1991) In: Labanowski J, Anzelm J (eds) Density functional methods in chemistry. Springer, New York, pp 125–138Google Scholar
- 31.Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels A. D, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian, Inc., Wallingford CTGoogle Scholar
- 36.Shockley W (1950) Electron and holes in semiconductors. Van Nostrand, New YorkGoogle Scholar
- 39.Ladik J (1988) Chapter 4 in: quantum theory of polymers as solids. Plenum, New YorkGoogle Scholar