DEMO-EMol:通过连接链组件与地图细分,从冷EM地图中建模蛋白质核酸复杂结构
Ziying Zhang1, Liang Xu1, Shuai Zhang1
1College of Information Engineering, Zhejiang University of Technology, Hangzhou 310023, China.
Nucleic acids research
|May 14, 2025
概括
DEMO-EMol从冷电子显微镜 (cryo-EM) 数据中准确地建模了蛋白质核酸复合体. 这种深度学习工具通过整合地图细分和链接配合来增强原子结构的确定,以实现高级复杂组装.
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:
- 精确的原子结构确定宏分子复合体对于理解生物功能至关重要.
- 电子显微镜 (cryo-EM) 是可视化这些结构的强大技术,但模拟复合体仍然具有挑战性.
研究的目的:
- 介绍DEMO-EMol,一个改进的计算服务器,用于从冷EM数据中准确地建模蛋白核酸复合体的原子结构.
- 通过集成基于深度学习的细分和链装配来增强复杂结构的组装.
主要方法:
- DEMO-EMol利用深度学习在冷EM密度图中对蛋白质和核酸区域进行细分.
- 服务器通过将独立建模的链接安装到细分的地图中来组装复杂的结构,然后进行域级精细化.
- 组装模型的总体和残留量质量评估提供.
主要成果:
- 与现有的最先进的方法相比,DEMO-EMol在对蛋白质-核酸和蛋白质-蛋白质复合体进行建模方面表现出卓越的性能.
- 服务器的有效性在各种不同分辨率 (1.9612.77 Å) 的冷电磁图的各种基准集中得到验证.
结论:
- DEMO-EMol显著提高了从冷EM数据中对宏分子复合体的原子结构建模的准确性和效率.
- 开发的Web服务器为结构生物学和相关领域的研究人员提供了宝贵的资源.
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