提出一种以核磁共振(NMR)技术获取蛋白质分子多肽链中原于对(主要是H—H对)的距离约束,来计算蛋白质在溶液中的三维结构的方法。这种方法把肽平面之间的二面角当作独立变量,通过从局部到整体逐渐最优化的方法使适当构造的目标函数最小,计算出这些二面角,以及主链每个残基上六种原子N、H~N、C~α、H~α、C′、O的空间坐标.本方法已编写成计算程序DISNMA,并以碱性胰蛋白酶抑制剂(BPTI)为标准结构,得到了很好的验证. A method was proposed to calculate the three-dimensional structure of protein in solution by using nuclear magnetic resonance (NMR) technique to obtain the distance constraint of the original (mainly H-H pair) in the polypeptide chain of the protein molecule. This method treats the dihedral angle as the independent variable and minimizes the objectively constructed objective function by a gradual optimization from the local to the global, Space coordinates of six atoms N, H ~ N, C ~ α, H ~ α, C ’, O. This method has been programmed into the DISNMA program and is based on the alkaline trypsin inhibitor (BPTI) Very good verification.