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• W2003235511 abstract "Abstract The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments—isolated, solvated, and intercalated in a DNA complex—are studied by first‐principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure as well as on the partial charge distribution. Significant improvement in estimating the DOX–DNA interaction energy is achieved. The results are further elucidated by resolving the total density of states and surface charge density into different functional groups. It is concluded that the presence of the solvent and the details of the interaction geometry matter greatly in determining the stability of DOX complexation. Ab initio calculations on realistic models are an important step toward a more accurate description of the long‐range interactions in biomolecular systems." @default.
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• W2003235511 date "2015-02-27" @default.
• W2003235511 modified "2023-10-12" @default.
• W2003235511 title "Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments" @default.
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• W2003235511 doi "https://doi.org/10.1002/cphc.201402893" @default.
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