Quantum-mechanical studies of the structures of cytosine dimers and guanine—cytosine pairs
1989; Elsevier BV; Volume: 198; Linguagem: Inglês
10.1016/0022-2860(89)80045-6
ISSN1872-8014
AutoresRyszard Czermiński, Józef S. Kwiatkowski, Willis B. Person, Krystyna Szczepaniak,
Tópico(s)Synthesis and Biological Evaluation
ResumoThe structures of cytosine—cytosine dimers and guanine—cytosine pairs formed between different tautomeric forms of the bases are studied using a combined quantum-mechanical approach: an ab initio calculation for relative stabilities of the isolated tautomers together with a calculation using Claverie's method for predicting intermolecular interaction energies. It is shown that the interaction between the bases in the complex changes the relative stability of the individual tautomers; in particular the probability of in the complexes the occurrence in the complexes of the "rare" tautomers of cytosine and guanine is found to be lower.
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