Suppr超能文献

利用电子密度等值面的中轴线变换进行自动晶体学配体构建。

Automated crystallographic ligand building using the medial axis transform of an electron-density isosurface.

作者信息

Aishima Jun, Russel Daniel S, Guibas Leonidas J, Adams Paul D, Brunger Axel T

机构信息

Department of Molecular and Cellular Physiology, Stanford Synchrotron Radiation Laboratory, Stanford, CA, USA.

出版信息

Acta Crystallogr D Biol Crystallogr. 2005 Oct;61(Pt 10):1354-63. doi: 10.1107/S0907444905023152. Epub 2005 Sep 28.

Abstract

Automatic fitting methods that build molecules into electron-density maps usually fail below 3.5 A resolution. As a first step towards addressing this problem, an algorithm has been developed using an approximation of the medial axis to simplify an electron-density isosurface. This approximation captures the central axis of the isosurface with a graph which is then matched against a graph of the molecular model. One of the first applications of the medial axis to X-ray crystallography is presented here. When applied to ligand fitting, the method performs at least as well as methods based on selecting peaks in electron-density maps. Generalization of the method to recognition of common features across multiple contour levels could lead to powerful automatic fitting methods that perform well even at low resolution.

摘要

将分子构建到电子密度图中的自动拟合方法通常在分辨率低于3.5埃时失效。作为解决这个问题的第一步,已经开发了一种算法,该算法使用中轴近似来简化电子密度等值面。这种近似用一个图形捕获等值面的中心轴,然后将该图形与分子模型的图形进行匹配。本文展示了中轴在X射线晶体学中的首批应用之一。当应用于配体拟合时,该方法的性能至少与基于在电子密度图中选择峰的方法一样好。将该方法推广到识别多个等高线水平上的共同特征,可能会产生即使在低分辨率下也能表现良好的强大自动拟合方法。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验