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Use of circular variance to quantify the deviation of a macromolecule from the spherical shape
Journal of Mathematical Chemistry ( IF 1.7 ) Pub Date : 2015-08-20 , DOI: 10.1007/s10910-015-0540-4
Mihaly Mezei 1
Affiliation  

It is shown that the extent of deviation of a molecular shape from spherical can be characterized by comparing the distribution of the circular variances, a measure originally proposed to quantify angular spread, of the vectors from each atom to the rest of the molecule to the circular variance of a collection of atoms filling the unit sphere. Different measures for quantifying the difference between distribution are proposed and compared.

中文翻译:

使用圆方差来量化大分子与球形的偏差

结果表明,分子形状与球形的偏差程度可以通过比较圆形方差的分布来表征,圆形方差是最初提出的量化角扩展的度量,从每个原子到分子其余部分再到圆形的矢量的分布填充单位球体的原子集合的方差。提出并比较了用于量化分布之间差异的不同措施。
更新日期:2015-08-20
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