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Mol* Viewer:用于大型生物分子结构的 3D 可视化和分析的现代 Web 应用程序。

Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures.

机构信息

CEITEC - Central European Institute of Technology, Masaryk University, Brno 625 00, Czech Republic.

National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Brno 602 00, Czech Republic.

出版信息

Nucleic Acids Res. 2021 Jul 2;49(W1):W431-W437. doi: 10.1093/nar/gkab314.

Abstract

Large biomolecular structures are being determined experimentally on a daily basis using established techniques such as crystallography and electron microscopy. In addition, emerging integrative or hybrid methods (I/HM) are producing structural models of huge macromolecular machines and assemblies, sometimes containing 100s of millions of non-hydrogen atoms. The performance requirements for visualization and analysis tools delivering these data are increasing rapidly. Significant progress in developing online, web-native three-dimensional (3D) visualization tools was previously accomplished with the introduction of the LiteMol suite and NGL Viewers. Thereafter, Mol* development was jointly initiated by PDBe and RCSB PDB to combine and build on the strengths of LiteMol (developed by PDBe) and NGL (developed by RCSB PDB). The web-native Mol* Viewer enables 3D visualization and streaming of macromolecular coordinate and experimental data, together with capabilities for displaying structure quality, functional, or biological context annotations. High-performance graphics and data management allows users to simultaneously visualise up to hundreds of (superimposed) protein structures, stream molecular dynamics simulation trajectories, render cell-level models, or display huge I/HM structures. It is the primary 3D structure viewer used by PDBe and RCSB PDB. It can be easily integrated into third-party services. Mol* Viewer is open source and freely available at https://molstar.org/.

摘要

大型生物分子结构每天都在通过结晶学和电子显微镜等既定技术进行实验测定。此外,新兴的综合或混合方法(I/HM)正在生成巨大的大分子机器和组装体的结构模型,有时包含数亿个非氢原子。提供这些数据的可视化和分析工具的性能要求正在迅速提高。以前,通过引入 LiteMol 套件和 NGL 查看器,在开发在线、原生 Web 的三维(3D)可视化工具方面取得了重大进展。此后,PDBe 和 RCSB PDB 共同发起了 Mol的开发,以结合并利用 LiteMol(由 PDBe 开发)和 NGL(由 RCSB PDB 开发)的优势。原生 Web 的 Mol查看器支持 3D 可视化和大分子坐标及实验数据的流式传输,以及显示结构质量、功能或生物学上下文注释的功能。高性能图形和数据管理允许用户同时可视化多达数百个(叠加)蛋白质结构,流式传输分子动力学模拟轨迹,渲染细胞级模型,或显示巨大的 I/HM 结构。它是 PDBe 和 RCSB PDB 使用的主要 3D 结构查看器。它可以轻松集成到第三方服务中。Mol*查看器是开源的,可在 https://molstar.org/ 免费获得。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6cb2/8262734/f0d4c1dac41e/gkab314gra1.jpg

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