Ab initio electron density determination directly from solution scattering data
Ab initio electron density determination directly from solution scattering data
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DOI：
10.1038/nmeth.4581
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发表时间：
2018-03-01
期刊：
影响因子：
48
通讯作者：
Grant, Thomas D.
中科院分区：
文献类型：
--
作者：
Grant, Thomas D.
使用一种新的迭代结构因子反演算法，在这里，我表明，电子密度可以直接计算从溶液散射数据没有建模。用12种不同生物大分子的实验数据对算法进行了验证。这种方法避免了许多假设限制的分辨率和准确性的建模算法显式计算电子密度。该算法可以应用于各种分子系统。
Using a novel iterative structure factor retrieval algorithm, here I show that electron density can be directly calculated from solution scattering data without modeling. The algorithm was validated with experimental data from 12 different biological macromolecules. This approach avoids many of the assumptions limiting the resolution and accuracy of modeling algorithms by explicitly calculating electron density. This algorithm can be applied to a wide variety of molecular systems.