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首页> 外文期刊>The European physical journal, E. Soft matter >Characterization of void space in polydisperse sphere packings: Applications to hard-sphere packings and to protein structure analysis
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Characterization of void space in polydisperse sphere packings: Applications to hard-sphere packings and to protein structure analysis

机译:多分散球填料中空隙空间的表征:在硬球填料和蛋白质结构分析中的应用

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摘要

The implementation of a method for the exact evaluation of the volume and surface area of cavities and free volumes in polydisperse sphere packings is described. The generalization of an algorithm for Voronoi tessellation by Tanemura et al. is presented, employing the radical plane construction, as a part of the method. We employ this method to calculate the equation of state for monodisperse and polydisperse hard-sphere fluids, crystals, and for the metastable amorphous branch up to random close packing or jamming densities. We compute the distribution of free volumes, and compare with previous results employing a heuristic definition of free volume. We show the efficacy of the method for analyzing protein structure, by computing various quantities such as the distribution of sizes of buried cavities and pockets, the scaling of solvent accessible area to the corresponding occupied volume, the composition of residues lining cavities, etc.
机译:描述了一种用于精确评估多分散球填料中空腔和自由体积的体积和表面积的方法的实现。 Tanemura等人的Voronoi镶嵌算法的一般化。作为方法的一部分,介绍了采用基本平面构造的方法。我们采用这种方法来计算单分散和多分散硬球流体,晶体以及亚稳无定形分支(直至随机密堆积或拥塞密度)的状态方程。我们计算自由体积的分布,并与启发式定义的自由体积与以前的结果进行比较。我们通过计算各种数量来显示蛋白质结构分析方法的有效性,例如计算掩埋腔和袋的大小分布,溶剂可及区域到相应占据体积的缩放比例,衬里腔的残渣组成等。

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