Dynamics of DNA : a quantum-chemical study

J.J.C. van Lier, L.H. Koole, H.M. Buck

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On the basis of CNDO-2 and MNDO quantumchemical calculations we suggest that direct generation of Pv trigonal bipyramidal (TBP) intermediates, in pC and pT fragments of ds DNA with repetitive purine-pyrimidine sequences, results in the B ¿ Z transition via a selective pathway. The calculations reveal that 5'-d(GpC), 5'-d(GpT), 5'-d(ApC) and 5'-d(ApT) fragments are selected to initiate the B ¿ Z transition. We therefore suggest that the cooperative B ¿ Z transition can only proceed in helices having repetitive GC, GT, AC or AT sequences.
Original languageEnglish
Pages (from-to)148-154
JournalRecueil des Travaux Chimiques des Pays-Bas
Issue number3
Publication statusPublished - 1983

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