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Biophysical Journal 69: 1068-1076 (1995)
© 1995 the Biophysical Society

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Geometry and energetics of DNA basepairs and triplets from first principles quantum molecular relaxations.

J P Lewis and O F Sankey

Department of Physics and Astronomy, Arizona State University, Tempe 85287-1504, USA.

ABSTRACT

A first principles model for calculating hydrogen bonding interactions, previously applied to water, is here applied to the more difficult problem of interactions between DNA bases. We first consider the energetics and geometry for the A-T and the G-C basepairs, comparing our results to other calculated results as well as to experiment. Next, we study the interactions of isomorphic DNA base triplet structures, which are important because of their suggested role in the recombination process. We find that energetically the third base in the triplet tends to favor a position along the dyadic axis, where it is hydrogen bonded to both bases in the duplex.






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Copyright © 1995 by the Biophysical Society.