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AbstractAbstract
[en] 1D/2D NMR studies are reported for a [1:1] complex of d(GA4T4C)2 and Dst2 (an analogue of distamycin A). Full- Matrix NOESY Simulations, Molecular Mechanics and Molecular Dynamics Calculations are performed to analyze the NMR data. Results show that drug-DNA complex formation is driven by static features like H-bonding and steric interactions in the minor-groove of DNA. As a consequence of drug binding, a non-linear oscillatory mode is activated. In this mode the molecule samples equilibrium structural states of difference degrees of bending. It is noted that these structures belong to three distinctly different energy wells that satisfy the same NMR data. 14 refs., 4 figs., 2 tabs
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1990; 24 p; 23. Jerusalem symposium on molecular basis of specificity in nucleic acid-drug interactions; Jerusalem (Israel); 7-11 May 1990; CONF-9005204--1; CONTRACT W-7405-ENG-36; CONTRACT C-670; GRANT PR0095; NTIS, PC A03/MF A01 as DE90011977; OSTI; INIS; US Govt. Printing Office Dep
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