The Structure of a Drug-Nucleic Acid Complex: Density Functional Theory and Force-Field-Based Calculations

        The structural and bonding properties of an RNA-intercalator complex (2 DMPFL -2 5-iodo-cytidylyl(3'-5')guanosine $\bullet$ 16H(2)O) are investigated using both density functional theory (DFT) with gradient-corrected exchange and correlation functionals and force-field (FF) methods. Effects of temperature and hydration are explored using the empirical approach. A comparison is made between the DFT and FF structures and the one resulting from X-ray diffraction data. A consistent picture for the mode of action of the drug is derived that clarifies its crucial dependence on the water content.

By: P. Carloni and Wanda Andreoni

Published in: RZ2830 in 1996


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