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8聚核苷酸d(GGTATACC)_2溶液中的三维结构通过简单的高温和低温动力学计算以及能量优化的方法获得.计算中以标准B型双螺旋DNA为初始结构,加上螺旋间的20个氢键约束和由核磁共振NOESY谱获得的186个NOE约束,另外还加入二面角约束32个.计算所得的6个低能-302±5kJ/mol)优势构象的均方根偏差(rmsd值)均小于0.06nm,平均均方根偏差为0.043nm,从优化结构反算所得的NOE谱与实验数据相吻合.计算结果表明,所加各约束项合理,优化结构具有较高的可信度.
The three-dimensional structure in the solution of 8-nucleotides d (GGTATACC) 2 was obtained by simple high-temperature and low-temperature kinetic calculations as well as energy-optimized methods using standard B-type duplex DNA as the initial structure plus 20 Hydrogen bond constraints and 186 NOE constraints obtained by the NMR NOESY spectrum, and 32 dihedral angle constraints were added to calculate the root mean square deviation (rmsd value) of the dominant conformations of 6 low energy -302 ± 5 kJ / mol ) Were less than 0.06 nm, and the average root mean square deviation was 0.043 nm. The NOE spectrum obtained from the inverse calculation of the optimized structure agrees well with the experimental data. The calculated results show that the added constraints are reasonable and the optimized structure has high reliability .