论文标题
MDSRV - 分子动力学模拟的视觉共享和分析
MDsrv -- visual sharing and analysis of molecular dynamics simulations
论文作者
论文摘要
分子动力学仿真是一种用于计算和可视化大分子在原子分辨率下的时间分辨运动的技术。 MDSRV是一种工具,可以在不需要高级技能的情况下在Web浏览器中进行交流轨迹并在网络浏览器中进行交互显示它们,从而促进交互式探索和协作视觉分析。现在,我们已经增强了MDSRV,以进一步简化MD轨迹的上传和共享并改善其在线查看和分析。通过新实例,MDSRV简化了会话的创建,从而允许使用预设表示和观点交换MD轨迹。一个重要的创新是,MDSRV现在可以从远程数据集中访问和可视化轨迹,从而大大扩展了其适用性和使用,因为数据不再需要在本地服务器上访问。此外,已经实施了诸如序列或结构比对,距离测量或RMSD计算之类的初始分析,这些分析可选地支持视觉分析。最后,MDSRV现在提供了更快,更有效的大型轨迹的可视化。
Molecular dynamics simulation is a proven technique for computing and visualizing the time-resolved motion of macromolecules at atomic resolution. The MDsrv is a tool that streams MD trajectories and displays them interactively in web browsers without requiring advanced skills, facilitating interactive exploration and collaborative visual analysis. We have now enhanced the MDsrv to further simplify the upload and sharing of MD trajectories and improve their online viewing and analysis. With the new instance, the MDsrv simplifies the creation of sessions, which allows the exchange of MD trajectories with preset representations and perspectives. An important innovation is that the MDsrv can now access and visualize trajectories from remote datasets, which greatly expands its applicability and use, as the data no longer needs to be accessible on a local server. In addition, initial analyses such as sequence or structure alignments, distance measurements, or RMSD calculations have been implemented, which optionally support visual analysis. Finally, the MDsrv now offers a faster and more efficient visualization of even large trajectories.