AB-INITIO STUDY OF STACKING INTERACTIONS IN A-DNA AND B-DNA

High level ab initio methods have been used to study stacking interact ions in standard A- and B-DNA, as well as in selected B-type crystal s tructures. A combination of quantum mechanical and classical mechanica l methods has been used to examine cooperative contributions to stacki ng in DNA polymers. The results provide valuable information on intras trand, interstrand, and cooperative contributions to stacking in DNA, and are useful for understanding the role of stacking interactions in the stabilization of DNA structures.