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An Accurate Model for Biomolecular Helices and Its Application to Helix Visualization

机译:生物分子螺旋的精确模型及其在螺旋可视化中的应用

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摘要

Helices are the most abundant secondary structural elements in proteins and the structural forms assumed by double stranded DNAs (dsDNA). Though the mathematical expression for a helical curve is simple, none of the previous models for the biomolecular helices in either proteins or DNAs use a genuine helical curve, likely because of the complexity of fitting backbone atoms to helical curves. In this paper we model a helix as a series of different but all bona fide helical curves; each one best fits the coordinates of four consecutive backbone Cα atoms for a protein or P atoms for a DNA molecule. An implementation of the model demonstrates that it is more accurate than the previous ones for the description of the deviation of a helix from a standard helical curve. Furthermore, the accuracy of the model makes it possible to correlate deviations with structural and functional significance. When applied to helix visualization, the ribbon diagrams generated by the model are less choppy or have smaller side chain detachment than those by the previous visualization programs that typically model a helix as a series of low-degree splines.
机译:螺旋是蛋白质中最丰富的二级结构元素,是双链DNA(dsDNA)假定的结构形式。尽管螺旋曲线的数学表达式很简单,但以前的蛋白质或DNA中生物分子螺旋模型均未使用真正的螺旋曲线,这可能是因为将骨架原子拟合到螺旋曲线上很复杂。在本文中,我们将一个螺旋建模为一系列不同但都是真实的螺旋曲线。每个最适合蛋白质的四个连续骨架Cα原子或DNA分子的P原子的坐标。该模型的实现证明,对于描述螺旋线与标准螺旋线的偏差,该模型比以前的模型更准确。此外,模型的准确性使将偏差与结构和功能的重要性相关联成为可能。当应用于螺旋可视化时,与以前的可视化程序(通常将螺旋建模为一系列低度样条)相比,由模型生成的功能区图不那么杂乱,或具有较小的侧链分离。

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