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Molecular dynamics simulations of fast conformational changes in double-helix DNA in solution

机译:溶液中双螺旋DNA的快速构象变化的分子动力学模拟

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Fast conformational changes in B-DNA and Z-DNA have been studied using MD simulation techniques. The double helix right-handed B-DNA is simulated in a high-salt aqueous NaCl (2.5 M) solution, while the double helix left-handed Z-DNA is put in a non-salt solution with only potassium ions, enough to electro-neutralize the phosphates. The fast conformational changes are followed by studying the changes in the backbone and sugar torsional angles, as well as, the glycosidic bond angle. The B-DNA goes over to A form during the simulation of 30 pico seconds and the Z-DNA exhibits a Z(I) $YLD Z(II) transition within 70 pico seconds.
机译:使用MD仿真技术研究了B-DNA和Z-DNA的快速构象变化。双螺旋右手B-DNA在高盐水溶液(2.5M)溶液中模拟,而双螺旋左手Z-DNA仅用钾离子放入非盐溶液中,足以电镀 - 磷酸盐。然后通过研究骨干和糖扭转角度以及糖苷键角的变化来进行快速构象变化。在微微秒的模拟期间,B-DNA在模拟过程中越过形式,Z-DNA在70微米秒内显示出Z(i)$ YLD Z(II)转换。

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