Abstract
The influence of small monovalent metal ions on the multiple hydrogen bonds of Watson-Crick DNA base pairs has been theoretically studied, using ab initio calculations with minimal GLO basis set, and combined with the Boys-Bernardi counterpoise method to eliminate the basis set superposition error. The results were compared with the available experimental data. Only metal ion binding to N3 or N7··O6 of guanine seems to lead to a hydrogen bond stabilization of the GC pair, whereas in the case of AT pair no such effect could be observed.
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