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建立由2DNOESY诺峰强度计算蛋白质溶液构象的实用方法,先用完整弛豫矩阵分析方法程序计算H-H原子间距约束,然后用距离几何算法程序计算出三锥空间结构,再用有约束的分子动力学算法程序结合能量优化程序精化结构,并模拟出该结构的NOESY诺峰强度与实验NOESY谱峰强度对比,经多次迭代计算与精化得到合理稳定的蛋白质构象。用BPTI前30肽晶体结构进行模拟测试,表明本方法是成功可行的。
A practical method to calculate the conformation of protein solution from the intensity of Novo Nordy peak is established. First, the H-H atomic spacing constraint is calculated by using the complete relaxation matrix analysis method. Then, the distance geometry algorithm is used to calculate the spatial structure of the three cone. Then, constrained molecules Kinetic algorithm program combined with the energy optimization program to refine the structure and simulated NOESY peak intensity of the structure compared with the experimental NOESY peak intensity, after repeated iterative calculation and refinement to obtain a reasonable and stable protein conformation. The simulation test of the crystal structure of the first 30 peptides of BPTI shows that the method is successful and feasible.