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 …

This review summarizes results concerning molecular interactions of nucleic acid bases as
revealed by advanced ab initio quantum chemical (QM) calculations published in last few …

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

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 (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 …

Some aspects of the use of simplified formulas for the evaluation the interaction energy
between two molecules is discussed. This energy is obtained as the sum of four terms …

A systematic study of structures and electronic properties has been carried out for the
nucleic acid bases adenine, guanine, thymine, and cytosine and for the base pairs adenine …

Thirty-two nucleic acid hydrogen-bonded base pairs have been examined using second-
order Møller− Plesset perturbation theory (MP2) and the 6-31G*(0.25) and modified aug-cc …

A density-functional-theory (DFT) based treatment for calculating the interaction energies of
nucleic acid base pairs proposed recently by Elstner et al.[J. Chem. Phys. 114, 5149 (2001)] …

Abstract Empirical energy functions (AMBER 4.1, CFF95, CHARMM23, OPLS, Poltev),
semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and the nonempirical ab …