Results for a Cytosine Stack

Though no dramatic changes can be observed in the band structure as a whole, it should be pointed out that the hydration together with positive ions (such as Na and K ) could play a very important role in determining the conduction properties of DNA. Preliminary calculations have shown that the presence of K+ ions causes band shifts of many electron volts in DNA. Of course, these ions do not appear alone but are always in solvated form. It will therefore be very important to treat them together with the hydration shell in order to obtain a more realistic description of the electronic structure of DNA. 

TABLE 7.1. Conduction and Valence Bands of a Cytosine Stack Calculated without and with Hydration  

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