Comparative studies between hydrated hydrogen bonded and stacked DNA base pair

D. Sivanesan, I. Sumathi, William J. Welsh

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54 Scopus citations


Influence of hydration on the Watson-Crick guanine-cytosine hydrogen bonded (h-bonded) base pair (GC) and stacked pair (G/C) was investigated in their first hydration shell. An electrostatic based approach has been used to identify the potential binding sites for water molecules around GC and G/C pairs. Several geometries of the complexes, GC... (H2O)n and G/C...(H2O)n (n = 1-6) were investigated using HF/6-31G** and HF/6-31G++** methods. Further minimization calculations were performed at both B3P86/6-31G** and MP2/6-31G** levels to assess the role of electron correlation contribution in the hydration process. It can be concluded from the present findings that the stacked base-pair hydrate better than the corresponding h-bonded base pair, and DNA base pairs can accommodate up to 4-5 water molecules whereas stacked pair do accommodate 5-6 water molecules.

Original languageEnglish (US)
Pages (from-to)351-360
Number of pages10
JournalChemical Physics Letters
Issue number3-4
StatePublished - Jan 6 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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