Base-stacking interactions in canonical and crystal B-DNA and in Z-DNA steps are studied
using the ab initio quantum-chemical method with inclusion of electron correlation. The …

Ab initio (MP2/6-31G*(0.25)) interaction energies were calculated for almost 240 geometries
of 10 stacked nucleic acid− base pairs: A⊙⊙⊙ A, C⊙⊙⊙ C, G⊙⊙⊙ G, U⊙⊙⊙ U …

In this paper, the finite difference nonlinear Poisson− Boltzmann (NLPB) equation is used to
calculate the electrostatic contribution to the B to Z transition of DNA using detailed …

High level ab initio methods have been used to study stacking interactions in standard A-
and B-DNA, as well as in selected B-type crystal structures. A combination of quantum …

Base‐stacking energies in ten unique B‐DNA base‐pair steps and some other
arrangements were evaluated by the second‐order Møller–Plesset (MP2) method, complete …

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 …

While B-DNA, the most common DNA conformation, displays rather regular twist angles and
base stacking between successive base pairs, left-handed Z-DNA is characterized by the …

Molecular-mechanical studies of the left-handed Z-DNA polymers have been carried out and
the results compared with similar calculations on B-DNA polymers. We have studied d …

The sequence-dependent structure of DNA is analysed on the basis of the energetics of the
base stacking (π-π) interactions. The conformational preferences of the ten possible base …

The stacking interaction energies between nucleic acid bases in A DNA and B DNA are
calculated by means of the ab initio molecular orbital method. The calculated values agree …