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从头计算法直接从溶液散射数据确定电子密度。

Ab initio electron density determination directly from solution scattering data.

机构信息

Department of Structural Biology, University at Buffalo, State University of New York, New York, USA.

Hauptman-Woodward Medical Research Institute, Buffalo, New York, USA.

出版信息

Nat Methods. 2018 Mar;15(3):191-193. doi: 10.1038/nmeth.4581. Epub 2018 Jan 29.

Abstract

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.

摘要

使用一种新颖的迭代结构因子检索算法,我在这里展示了可以直接从溶液散射数据中计算电子密度,而无需建模。该算法通过来自 12 种不同生物大分子的实验数据进行了验证。该方法通过明确计算电子密度,避免了许多限制建模算法分辨率和准确性的假设。该算法可以应用于各种分子系统。

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