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经典密度修正的最新进展。

Recent developments in classical density modification.

作者信息

Cowtan Kevin

机构信息

Department of Chemistry, University of York, Heslington, York YO10 5DD, England.

出版信息

Acta Crystallogr D Biol Crystallogr. 2010 Apr;66(Pt 4):470-8. doi: 10.1107/S090744490903947X. Epub 2010 Mar 24.

Abstract

Classical density-modification techniques (as opposed to statistical approaches) offer a computationally cheap method for improving phase estimates in order to provide a good electron-density map for model building. The rise of statistical methods has lead to a shift in focus away from the classical approaches; as a result, some recent developments have not made their way into classical density-modification software. This paper describes the application of some recent techniques, including most importantly the use of prior phase information in the likelihood estimation of phase errors within a classical density-modification framework. The resulting software gives significantly better results than comparable classical methods, while remaining nearly two orders of magnitude faster than statistical methods.

摘要

经典的密度修正技术(与统计方法相对)提供了一种计算成本较低的方法,用于改进相位估计,以便为模型构建提供良好的电子密度图。统计方法的兴起导致研究重点从经典方法上转移;因此,一些最新进展尚未融入经典密度修正软件中。本文描述了一些最新技术的应用,其中最重要的是在经典密度修正框架内,将先验相位信息用于相位误差的似然估计。由此产生的软件比同类经典方法给出的结果要好得多,同时比统计方法快近两个数量级。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ba26/2852311/402d4895f700/d-66-00470-fig1.jpg

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