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

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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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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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