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The structure and electronic properties of the 6-carboxypurine (PurC) self pair with Cu2+, PurC–Cu–PurC, a new copper-mediated base pair having a core purine and close to Watson–Crick natural adenine–thymine base pair in a DNA double helix, were determined by using density functional theory and employing the M06-L exchange–correlation functional. With the aim to better evaluate the influence of the...
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