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A Topological Framework for the Computation of the HOMFLY Polynomial and Its Application to Proteins

机译:计算HOmFLY多项式和多项式的拓扑框架   它在蛋白质中的应用

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摘要

Polymers can be modeled as open polygonal paths and their closure generatesknots. Knotted proteins detection is currently achieved via high-throughputmethods based on a common framework insensitive to the handedness of knots.Here we propose a topological framework for the computation of the HOMFLYpolynomial, an handedness-sensitive invariant. Our approach couples amulti-component reduction scheme with the polynomial computation. Aftervalidation on tabulated knots and links the framework was applied to the entireProtein Data Bank along with a set of selected topological checks that allowedto discard artificially entangled structures. This led to an up-to-date tableof knotted proteins that also includes two newly detected right-handed trefoilknots in recently deposited protein structures. The application range of ourframework is not limited to proteins and it can be extended to the topologicalanalysis of biological and synthetic polymers and more generally to arbitrarypolygonal paths.
机译:可以将聚合物建模为开放的多边形路径,并且它们的闭合会产生结。目前,通过基于对结节的手性不敏感的通用框架的高通量方法来实现打结蛋白检测。在这里,我们提出了一种用于计算HOMFLY多项式(对结手性敏感的不变量)的拓扑框架。我们的方法将多分量约简方案与多项式计算相结合。在对列表节点和链接进行验证之后,将该框架与一组选定的拓扑检查一起应用于整个蛋白质数据库,这些检查允许丢弃人工纠缠的结构。这导致了一个最新的打结蛋白质表,该表还包括最近沉积的蛋白质结构中两个新检测到的右手三叶结。我们框架的应用范围不仅限于蛋白质,还可以扩展到生物和合成聚合物的拓扑分析,更广泛地扩展到任意多边形路径。

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