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首页> 美国政府科技报告 >Structure and dynamics of a (1:1) drug-DNA complex: Analysis of 2D NMR data using molecular mechanics and molecular dynamics calculations.
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Structure and dynamics of a (1:1) drug-DNA complex: Analysis of 2D NMR data using molecular mechanics and molecular dynamics calculations.

机译：（1：1）药物-DNa复合物的结构和动力学：使用分子力学和分子动力学计算分析2D NmR数据。

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1D/2D NMR studies are reported for a (1:1) complex of d(GA(sub 4)T(sub 4)C)(sub 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. (ERA citation 15:035960)

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