The relative energies of the energetically low‐lying tautomers of pyridone, cytosine, uracil,
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …

Ab initio quantum-chemical calculations with inclusion of electron correlation made since
1994 (such reliable calculations were not feasible before) significantly modified our view on …

… Ab initio quantum-chemical calculations with inclusion of electron correlation significantly
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …

… calculations and evaluate the base-stacking energies in 10 canonical B-DNA base-pair
and Z-DNA steps, and compare them with stacking evaluated for crystal BDNA geometries. …

… retention of the typical DNA base pair configuration may arise due to a neglection of solvent
effects, in particular with an aqueous environment, inherent for the DNA double helix, and …

… Based on two decades of quantum-chemical (QM) research, we know that base stacking
is … as combination of the three most basic contributions to molecular interactions, namely, …

… Here we present CBS(T) stacking energies for all ten unique B-DNA base pair steps. We
evaluate almost 100 individual base–base geometries and thus extending the available …

… Estimation of stacking interaction is not performed in this study since the geometries of the
DNA bases were changed only marginally in comparison with the previous model without the …

… The present study explains the mechanism of alkylation of the DNA bases and shows that
SM +1 would form stable adducts at the endocyclic nitrogen sites of the DNA bases, and at the …

… with modified WC binding faces and each canonical DNA base, our data reveal the effects
of nucleobase methylation on the base-pairing potential are highly dependent on the damage …