Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field

Article Abstract:

The complete basis set (CBS) limit of the MP2 interaction energy and the CCSD(T) correction term, determined as the difference between the CCSD(T) and MP2 interaction energies, were evaluated for 17 stacked and 4 H-bonded structures of the cytosine dimer. The new reference values are compared with AMBER empirical force field to highlight the nature of base stacking and to estimate the accuracy of force fields used for molecular modeling.

Cytosine, Surface chemistry, Potential energy

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Model of peptide bond-aromatic ring interaction: correlation ab initio quantum chemical study

Article Abstract:

Aromatic ring-peptide bond interactions are analyzed by using advanced computational chemistry methods. Decomposition of interaction energy by the density functional theory (DFT)-symmetry-adapted perturbation treatment (SAPT) method has shown that the parallel and T-shaped arrangements have differed significantly in the proportion of electrostatic and dispersion terms.

Aromatic compounds, Quantum chemistry, Computational chemistry

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Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: Complete basis set calculations at the MP2 and CCSD(T) levels

Article Abstract:

The total interaction energies of hydrogen-bonded nucleic acid base pairs, such as adenine-thymine and guanine-cytosine, containing unusual base tautomers are calculated. The results have shown how the canonical building blocks of DNA molecules are selected and how well their stability is maintained.

Nucleic Acids, Deoxyribonucleic Acid, DNA, Hydrogen bonding, Hydrogen bonds, Structure, Report, Tautomers

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