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基于分子密堆积原理我们定义了一个能够表达在单位晶胞中对称相关分子之间堆积相容性的密堆积函数,并在计算机上模拟晶格中的分子密堆积,同时计算该函数在分子的每个旋转及平移位置的值,使分子密堆积定量化。这一方法不仅可以从多个旋转函数或平移函数峰中判断出一个正确的解,而且可能独立地、定量地和快速地解决一些特殊的旋转及平移问题。用已知结构B链羧端去五肽胰岛素作为例子检验了分子密堆积法及其程序的有效性,并用分子密堆积法独立地解决了未知结构B链羧端去六肽胰岛素的平移问题.R因子搜索等方法证实了密堆积法的解的正确性。分子密堆积法可以作为一种既相对独立于分子置换法又与之相辅相承的方法。
Based on the principle of dense molecular packing, we define a close-packed function that can express the packing compatibility between symmetrically related molecules in a unit cell and simulate the close-packed molecular packing in a lattice on a computer. Simultaneously, The value of each rotational and translational position quantifies the close packing of molecules. This method can not only determine a correct solution from multiple rotation functions or translation function peaks, but also solve some special rotation and translation problems independently, quantitatively and quickly. Using the known structure of the B-chain carboxy-terminal penta-peptide insulin as an example, the close-packed method and its program were tested. The close-packed hexapeptide insulin translation of the B chain of unknown structure was solved independently by the molecular close stacking method. R factor search and other methods confirm the correctness of the solution of close-packed method. Molecular dense packing method can be used as a method that is relatively independent of molecular replacement and complement each other.