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An Artificial Backbone of Hydrogens for Finding the Conformation of Protein Molecules

机译:用于寻找蛋白质分子构象的氢的人工骨干

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NMR experiments can provide distances between pairs of hydrogens of a protein molecule. The problem of identifying the coordinates of such hydrogens by exploiting the information on the distances is a Molecular Distance Geometry Problem (MDGP). In a previous work, we defined an artificial backbone of hydrogens related to the protein backbones, where a particular ordering was given to the hydrogens. This ordering allows to formulate the MDGP as a combinatorial optimization problem, to which we refer as the Discretizable MDGP (DMDGP) and that we efficiently solve by an exact algorithm, the Branch and Prune (BP) algorithm. Once the coordinates of the hydrogens have been found, the problem of finding the remaining backbone atoms (N, C and C) is another MDGP. In this short paper, we propose a simple method for solving the MDGP related to the backbone atoms N, C and C of a protein, where the coordinates of the hydrogens previously found by the BP algorithm are exploited.
机译:NMR实验可以在蛋白质分子的氢氢对之间提供距离。通过利用关于距离的信息来鉴定这种氢的坐标的问题是分子距离几何问题(MDGP)。在以前的工作中,我们定义了与蛋白质骨干相关的人工骨干,其中给予氢的特定排序。该命令允许将MDGP作为组合优化问题配制,我们将其作为可离可可拆化的MDGP(DMDGP),并且我们通过精确的算法,分支和修剪(BP)算法有效地解决。一旦发现了氢的坐标,发现找到剩余的主链原子(N,C和C)的问题是另一个MDGP。在本文中,我们提出了一种简单的方法,用于求解与蛋白质的骨干原子N,C和C相关的MDGP,其中先前发现的BP算法的氢的坐标被利用。

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