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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Automated main-chain model building by template matching and iterative fragment extension.
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Automated main-chain model building by template matching and iterative fragment extension.

机译：自动化主链模型建立的模板匹配和迭代片段扩展。

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摘要

An algorithm for the automated macromolecular model building of polypeptide backbones is described. The procedure is hierarchical. In the initial stages, many overlapping polypeptide fragments are built. In subsequent stages, the fragments are extended and then connected. Identification of the locations of helical and beta-strand regions is carried out by FFT-based template matching. Fragment libraries of helices and beta-strands from refined protein structures are then positioned at the potential locations of helices and strands and the longest segments that fit the electron-density map are chosen. The helices and strands are then extended using fragment libraries consisting of sequences three amino acids long derived from refined protein structures. The resulting segments of polypeptide chain are then connected by choosing those which overlap at two or more C(alpha) positions. The fully automated procedure has been implemented in RESOLVE and is capable of model building at resolutions as low as 3.5 A. The algorithm is useful for building a preliminary main-chain model that can serve as a basis for refinement and side-chain addition.
机译：一个算法的自动化的大分子模型建立的多肽骨干描述。初始阶段,许多重叠的多肽碎片。碎片扩展,然后连接。螺旋和的位置的识别是由FFT-based beta-strand区域模板匹配。和beta-strands精制蛋白质结构然后定位的潜在位置螺旋链和最长的部分选择合适的电子密度图。螺旋和链延长使用三个片段库组成的序列氨基酸长来自精制蛋白质结构。链连接通过选择那些重叠的两个或两个以上的C(α)的位置。完全自动化的过程中实现决心和模型构建的能力分辨率低至3.5。用于建立一个初步的主链模型,该模型可以作为改进的依据和侧链。

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