Exploring global distortions of biological macromolecules and assemblies from low-resolution structural information and elastic network theory
Exploring global distortions of biological macromolecules and assemblies from low-resolution structural information and elastic network theory
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DOI：
10.1016/s0022-2836(02)00627-7
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发表时间：
2002-08-09
影响因子：
5.6
通讯作者：
Brooks, CL
中科院分区：
文献类型：
--
作者：
Tama, F;Wriggers, W;Brooks, CL
描述了一种基于低分辨率图像数据的弹性简正模理论，用于探索生物结构及其组件的整体扭曲。低分辨率的结构信息，例如来自低温电子显微镜(Cryo-EM)测量的密度图的信息，被用来使用矢量量化技术来构建电子密度的离散多分辨率模型。基于这些离散化的低分辨率模型计算的弹性简正模与原子分辨率下的简正模结果吻合较好。描述分子体系整体位移的简正模的质量取决于合成EM数据的分辨率和离散化表示中的还原程度。然而，重现我们测试的一组分子的功能重排的模型是为了达到实验分辨率的现实价值。因此，通过应用弹性简正模理论和矢量量化，可以直接从低分辨率结构数据中解释生物大分子和组件在功能过程中发生的大的构象变化。(C)2002爱思唯尔科学有限公司。保留所有权利。
A theory of elastic normal modes is described for the exploration of global distortions of biological structures and their assemblies based upon low-resolution image data. Structural information at low resolution, e.g. from density maps measured by cryogenic electron microscopy (cryo-EM), is used to construct discrete multi-resolution models for the electron density using the techniques of vector quantization. The elastic normal modes computed based on these discretized low-resolution models are found to compare well with the normal modes obtained at atomic resolution. The quality of the normal modes describing global displacements of the molecular system is found to depend on the resolution of the synthetic EM data and the extent of reductionism in the discretized representation. However, models that reproduce the functional rearrangements of our test set of molecules are achieved for realistic values of experimental resolution. Thus large conformational changes as occur during the functioning of biological macromolecules and assemblies can be elucidated directly from low-resolution structural data through the application of elastic normal mode theory and vector quantization. (C) 2002 Elsevier Science Ltd. All rights reserved.