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多肽的构象研究除了可以用X-射线晶体学及二维核磁共振等实验方法外,理论计算的方法有系统搜索法、蒙特卡洛方法、距离几何方法、分子动力学方法及能量极小化等.系统搜索法具有构象空间搜索彻底的特点,相对来说找到系统整体极小值的可能性较大,但由于其计算量较大,对于多肽及蛋白质很难实现.我们对系统搜索法进行了简化,不是同时旋转所有的二面角,而是成对地进行,以迭代的方法达到收敛,最后得到可能的构象.
The conformational study of peptides Besides the experimental methods such as X-ray crystallography and two-dimensional nuclear magnetic resonance, the theoretical calculation methods include systematic search method, Monte Carlo method, distance geometry method, molecular dynamics method and energy minimization The system search method has the characteristics of the full search of the conformational space, but it is more likely to find the minimum of the whole system relatively, but it is difficult to realize the polypeptide and the protein because of its computational complexity. Simplify, instead of rotating all dihedral angles at the same time, proceed in pairs, achieve convergence by iterative methods, and finally obtain possible conformations.