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

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.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Lewis JP,Sankey OF

doi

10.1016/S0006-3495(95)79980-5

subject

Has Abstract

pub_date

1995-09-01 00:00:00

pages

1068-76

issue

3

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(95)79980-5

journal_volume

69

pub_type

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