The role of water and K+ ion in the charge transfer between PO4- groups of DNA and the lysine+ and arginine+ side chains of histone proteins

A. Bende, F. Bogár, J. Ladik

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We have calculated the charge transfer (CT) between the PO4- group of DNA and the lysine (Lys) and arginine (Arg) positive side chains of histones in presence of water and K+ ions. The calculations were performed at the HF + MP2 level, using the TZVP basis set. The calculations were corrected for basis set superposition error and besides Mulliken's population analysis we have introduced the - for charged systems more reliable - natural population analysis. The results show that the bare PO4--Lys and the PO4--Arg interactions become weaker, mainly, due to the presence of the K+ ion. We have found 0.067e CT for Lys and 0.050e for Arg.

Original languageEnglish
Pages (from-to)211-213
Number of pages3
JournalChemical Physics Letters
Volume463
Issue number1-3
DOIs
Publication statusPublished - Sep 22 2008

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lysine
Histones
Arginine
Charge transfer
deoxyribonucleic acid
charge transfer
Ions
proteins
Lysine
Water
water
ions
Proteins
DNA-lysine adduct

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

The role of water and K+ ion in the charge transfer between PO4- groups of DNA and the lysine+ and arginine+ side chains of histone proteins. / Bende, A.; Bogár, F.; Ladik, J.

In: Chemical Physics Letters, Vol. 463, No. 1-3, 22.09.2008, p. 211-213.

Research output: Contribution to journalArticle

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