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National Repository of Grey Literature

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Teoretické studium interakce derivátů helicenu s DNA KUBELKA, Jiří This thesis conducts a research on the field of interactions between ds-DNA and [6]helicene and its two derivatives using computational chemistry methods, PM6-D3H4X and DFT (BLYP functional). We focused on two main bonding motifs, i.e. intercalation and groove binding, and we evaluated their interaction energies via counterpoise method. The binding is weakly stereospecific and the intercalation is preferred to groove binding. Besides, we discussed applicability of used semi-empirical method for computing of such complexes. Detailed record

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