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诱揭示了冷电子显微镜柔性装配的多个吸引力盆地

Maytha Alshammari¹, Jing He¹, Willy Wriggers²

¹Department of Computer Science, Old Dominion University, Norfolk, VA 23529, USA.

Computational structural bioinformatics : international workshop, CSBW 2024, Boston, MA, USA, November 16, 2024, proceeding. Computational Structural Bioinformatics Workshop (2024 : Boston, Mass.)

|July 24, 2025

概括

灵活地将原子结构与冷电子显微镜 (cryo-EM) 地图相匹配,可以产生虚假的匹配. 生成结构诱通过探索构造空间和避免局部最大值来提高找到正确适合的可能性.

科学领域:

结构生物学结构生物学
生物物理学的生物物理.
计算生物学计算生物学

背景情况:

灵活的装配将原子模型改进为冷电子显微镜 (cryo-EM) 地图.
假设一个独特的最佳适合从任何开始的形状通常是.

研究的目的:

为了研究柔性装配的坚固性和独特性.
通过弹性网络模型评估起始形状对灵活安装结果的影响.
评估交叉相关性 (CC) 评分在识别正确匹配时的可靠性.

主要方法:

使用正常模式生成结构诱,以广泛采样构造空间.
使用多维缩放分析了交叉相关性 (CC) 评分函数格局.
将交叉相关性 (CC) 评分与模板建模 (TM) 评分进行比较,以已知的真实结构为对照.

主要成果:

在四分之三的案例中,诱组合崩成多个吸引力盆地,挑战了单一最佳合适的概念.
确定单个启动结构可以导致被困在局部CC最大值中的虚假匹配.
证明诱增加了找到正确原子结构匹配的概率.
通过高CC值确定了准确结构的"获胜"集群,与高TM分数相关.

结论:

由于潜在的局部最佳情况,从单一的起点来看,灵活的安装的成功并不能得到保证.
系统地生成诱对于强大的灵活配件和精确的结构确定至关重要.
低温电子显微镜 (cryo-EM) 地图作为有效的过器,用于验证通过柔性拟合识别的候选结构.

关键词:

阿尔法折叠是什么意思阿尔法折叠化电磁波是一种冷电磁波.灵活的安装方式

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相关概念视频

Cryo-electron Microscopy

Cryo-electron Microscopy

Conventional electron microscopy (EM) involves dehydration, fixation, and staining of biological samples, which distorts the native state of biological molecules and results in several artifacts. Also, the high-energy electron beam damages the sample and makes it difficult to obtain high-resolution images. These issues can be addressed using cryo-EM, which uses frozen samples and gentler electron beams. The technique was developed by Jacques Dubochet, Joachim Frank, and Richard Henderson, for...