Calculations of interaction energies of ellipticine derivatives with DNA base pairs
文献情報
Martin Dračínský, Obis Castaño
Properties of various derivatives of ellipticine and their stacking interactions with adenine–thymine and guanine–cytosine base pairs were investigated with an ab initio correlated method. The dependence of the interaction energy on the distance between an intercalator and a base-pair and on the twist angle between them was studied. The results were compared with three empirical potentials, two of which being based on the AMBER force field and the other one based on the Lifson–Hagler empirical potential. The global interaction energy minima geometries of three systems were searched. The performance of the empirical potentials is discussed.
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