Molecular Orbital Calculations on DNA Base Pairs
INDO calculations have been performed on entire G:C and A:T base pairs. For the G:C pair the calculations identify cytosine as the site of reduction and guanine as the site of oxidation. For the A:T pair one finds that thymine is the site of reduction while adenine is the site of oxidation. Calculations have also been performed on all protonated anions and deprotonated cations for both base pairs.
KeywordsSpin Density Reduction Product Molecular Orbital Calculation Excess Negative Charge Johnson City
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