[Method of conformational calculations of large fragments of nucleic acids. IV. Comparative calculations of dinucleotides by the fragment and atom-atom methods].

Calculations of properties of the dinucleotides for the estimation of the accuracy of our method of group-group interactions for conformational calculations of large polynucleotide fragments were performed. Values of the torsional angles for the close and open conformational states which were found by our method differ by no more than 10 degrees from the conformations which were found by the method of atom-atom interactions. Accuracy of the conformational energy calculations by the group-group method was about 0.5-1.5 kcal/mol for close and open conformation states, respectively. The acceleration factor for conformational properties calculations by our group-group interactions method was about (100 N + 14)/(N + 20), where N is the number of monomers in the chain.