Abstract
ligand to nucleophilic sites in DNA. The possibility of water bridges significantly increases the number of types of structures. Molecular mechanics (MM) modeling with kinked oligomer duplex models suggested that both “direct” and “through-water” binding conformations to phosphate are possible. The intrinsic energetics of this binding is modeled for the Pt(NH3)42+… H2O…H2PO4− cluster with valence self-consistent field molecular orbital calculations, which support the classical modeling. The energetics of direct and through-water clusters are calculated to be competitive. The binding of water to Pt(NH3)42+ and H2PO4− is also reported for a variety of conformations. The structure of the cis-diammineplatinum adduct to DNA depends on the hydrogen binding of the polarized ammine.
Original language | English |
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Pages (from-to) | 4517-4521 |
Number of pages | 5 |
Journal | Journal of the American Chemical Society |
Volume | 110 |
Issue number | 14 |
DOIs | |
State | Published - 1 Jul 1988 |