A systematic analysis is presented of the algorithm for convering a virtual-bond chain, defined by the coordinates of theα-carbons of a given protein, into a complete polypeptide backbone. An alternative algorithm, based upon the same set of geometric parameters used in the Purisima-Scheraga algorithm [1] but with a different “linkage map” of the algorithmic procedures, is proposed. The global virtual-bond chain geometric constraints are more easily separable from the loal peptide geometric and energetic constraints derived from, for example. the Ramachandran criterion [2, 3], within the framework of this approach.

中文翻译：

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一种将虚拟键链转化为完整多肽主链的算法

系统分析了将虚拟键链（由给定蛋白质的α-碳的坐标定义）转换为完整多肽骨架的算法。提出了一种替代算法，该算法基于在 Purisima-Scheraga 算法 [1] 中使用的相同几何参数集，但具有不同的算法程序“链接图”。例如，全局虚拟键链几何约束更容易从局部肽几何和能量约束中分离出来。在这种方法的框架内，Ramachandran 标准 [2, 3]。