Theoretical studies of d(A:T)-based parallel-stranded DNA duplexes - PubMed (original) (raw)

. 2001 Dec 5;123(48):12018-25.

doi: 10.1021/ja011200t.

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• PMID: 11724610
• DOI: 10.1021/ja011200t

Theoretical studies of d(A:T)-based parallel-stranded DNA duplexes

E Cubero et al. J Am Chem Soc. 2001.

Abstract

Poly d(A:T) parallel-stranded DNA duplexes based on the Hoogsteen and reverse Watson-Crick hydrogen bond pairing are studied by means of extensive molecular dynamics (MD) simulations and molecular mechanics coupled to Poisson-Boltzmann (MM-PB/SA) calculations. The structural, flexibility, and reactivity characteristics of Hoogsteen and reverse Watson-Crick parallel duplexes are described from the analysis of the trajectories. Theoretical calculations show that the two parallel duplexes are less stable than the antiparallel Watson-Crick duplex. The difference in stability between antiparallel and parallel duplexes increases steadily as the length of the duplex increases. The reverse Watson-Crick arrangement is slightly more stable than the Hoogsteen duplex, the difference being also increased linearly with the length of the duplex. A subtle balance of intramolecular and solvation terms is responsible for the preference of a given helical structure.

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