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• W1988550390 endingPage "87" @default.
• W1988550390 startingPage "76" @default.
• W1988550390 abstract "Base-stacking interactions in canonical and crystal B-DNA and in Z-DNA steps are studied using the ab initio quantum-chemical method with inclusion of electron correlation. The stacking energies in canonical B-DNA base-pair steps vary from -9.5 kcal/mol (GG) to -13.2 kcal/mol (GC). The many-body nonadditivity term, although rather small in absolute value, influences the sequence dependence of stacking energy. The base-stacking energies calculated for CGC and a hypothetical TAT sequence in Z-configuration are similar to those in B-DNA. Comparison with older quantum-chemical studies shows that they do not provide even a qualitatively correct description of base stacking. We also evaluate the base-(deoxy)ribose stacking geometry that occurs in Z-DNA and in nucleotides linked by 2',5'-phosphodiester bonds. Although the molecular orbital analysis does not rule out the charge-transfer n-pi* interaction of the sugar 04' with the aromatic base, the base-sugar contact is stabilized by dispersion energy similar to that of stacked bases. The stabilization amounts to almost 4 kcal/mol and is thus comparable to that afforded by normal base-base stacking. This enhancement of the total stacking interaction could contribute to the propensity of short d(CG)n sequences to adopt the Z-conformation." @default.
• W1988550390 created "2016-06-24" @default.
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• W1988550390 date "1997-07-01" @default.
• W1988550390 modified "2023-10-17" @default.
• W1988550390 title "Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study" @default.
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• W1988550390 doi "https://doi.org/10.1016/s0006-3495(97)78049-4" @default.
• W1988550390 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1180910" @default.
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