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Fast Tree Search for A Triangular Lattice Model of Protein Folding

机译:快速树搜索的蛋白质折叠的三角形格子模型

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摘要

Using a triangular lattice model to study the designability of protein folding, we overcame the parity problem of previous cubic lattice model and enumerated all the sequences and compact structures on a simple two-dimensional triangular lattice model of size 4+5+6+5+4. We used two types of amino acids, hydrophobic and polar, to make up the sequences, and achieved 223+212 different sequences excluding the reverse symmetry sequences. The total string number of distinct compact structures was 219,093, excluding reflection symmetry in the self-avoiding path of length 24 triangular lattice model. Based on this model, we applied a fast search algorithm by constructing a cluster tree. The algorithm decreased the computation by computing the objective energy of non-leaf nodes. The parallel experiments proved that the fast tree search algorithm yielded an exponential speed-up in the model of size 4+5+6+5+4. Designability analysis was performed to understand the search result.
机译:使用三角格模型研究蛋白质折叠的可设计性,我们克服了先前立方格模型的奇偶性问题,并在大小为4 + 5 + 6 + 5 +的简单二维三角格模型上枚举了所有序列和紧凑结构4。我们使用疏水和极性两种氨基酸组成序列,除反向对称序列外,获得了2 23 +2 12 个不同的序列。不同的紧凑结构的总弦数为219,093,不包括长度为24的三角形晶格模型的自回避路径中的反射对称性。基于此模型,我们通过构造聚类树来应用快速搜索算法。该算法通过计算非叶子节点的客观能量来减少计算量。并行实验证明,快速树搜索算法在大小为4 + 5 + 6 + 5 + 4的模型中产生了指数级的加速。进行了设计性分析以了解搜索结果。

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