Base stacking is a major interaction shaping up and stabilizing nucleic acids. During the last
decades, base stacking has been extensively studied by experimental and theoretical …

Aromatic stacking of nucleic acid bases is one of the key players in determining the structure
and dynamics of nucleic acids. The arrangement of nucleic acid bases with extensive …

This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …

Aromatic systems contain both σ-and π-electrons, which in turn constitute σ-and π-molecular
orbitals (MOs). In discussing the properties of these systems, researchers typically refer to …

We report on several weak interactions in nucleic acids, which, collectively, can make a
nonnegligible contribution to the structure and stability of these molecules. Fragments of …

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 …

Stacked structures of the uracil, thiouracil and cytosine dimers, adenine–uracil and uracil–
cytosine pairs were investigated by gradient optimization at the ab initio second-order Møller …

The π–π stacking (face-to-face) interactions between the five natural DNA or RNA
nucleobases and the four aromatic amino acids were compared using three different types …

Symmetry-adapted perturbation theory (SAPT) is applied to pairs of hydrogen-bonded
nucleobases to obtain the energetic components of base stacking (electrostatic, exchange …

It has been argued that the stacking of adenyl groups in water must be driven primarily by
electrostatic interactions, based upon NMR data showing stacking for two adenyl groups …