Specific solvation effects on structures and properties of isocytosine-cytosine complexes: a theoretical ab initio study

Article Abstract:

The interaction between four different hydrogen-bonded isocytosine-cytosine (iCC) complexes in gas phase and in a water solution has been studied through ab initio quantum chemical computations at the Hartree-Fock level with the 6-31G* basis set. The water solution has been modeled by explicit inclusion of up to six water molecules to create the first coordination sphere around the iCC base pair. Results show the base pair corresponding to the standard Watson-Crick pair is the global minimum on the potential energy surface both in the gas phase and in the water solution.

Solvation, Cytosine, Complex compounds, Coordination compounds

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A DFT study of the water-assisted intramolecular proton transfer in the tautomers of adenine

Article Abstract:

The intramolecular proton transfer process in the tautomers of adenine was explored by applying high level quantum chemistry calculations. The imino form of the tautomers of adenine was stabilized by the presence of hydration water by approximately 2- 3 kcal/mol. Inclusion of the bulk electrostatic interaction lowered the relative energy of A(sub am)N(7)H and A(sub am)N(7)H.H2O to only approximately 4 kcal/mol above A(sub am)N(9)H and A(sub am)N(9)H.H2O.

Usage, Density functionals, Density functional theory, Protons, Adenylic acid, Adenosine monophosphate

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Hydrogen bonding in 5-bromouracil-adenine (T(super +1)AT(super +1)A) tetrads

Article Abstract:

The relative stability of different conformers of the tetrad and their bonding characteristics have been studied by quantum chemistry methods to understand the role of 5-bromouracil-adenine-5-bromoouracil-adenine (T(super +1)AT(super +1)A) tetrads in the formation of tetraplexes. The results of the study indicate that TATA might exist in the dimeric intermolecular tetraplexes formed from the 12-nucleotide repeat sequences from human telomers.

Science & research, Telomeres, Nucleotide sequence, Base sequence, Quantum chemistry, Properties

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