MD DaVis：蛋白质分子动力学的交互式数据可视化。
MD DaVis: interactive data visualization of protein molecular dynamics.
机构信息
IISc Mathematics Initiative, Department of Mathematics, Indian Institute of Science, Bangalore 560012, India.
Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.
出版信息
Bioinformatics. 2022 Jun 13;38(12):3299-3301. doi: 10.1093/bioinformatics/btac314.
SUMMARY
Molecular dynamics (MD) simulations have become an integral part of biomolecular study. Most MD software suites do not include analysis tools and those which do create very basic visualizations. Molecular Dynamics Data Visualizer (MD DaVis) is a python package developed to facilitate quick comparative analysis of MD trajectories of similar proteins or the same protein under different conditions. MD DaVis can quickly generate interactive visualization from molecular dynamics trajectories with a few simple steps. Interactive plots eliminate the need to make multiple plots for comparison, improving productivity and saving time.
AVAILABILITY AND IMPLEMENTATION
MD DaVis is an open-source Python 3 package (https://pypi.org/project/md-davis/) distributed under MIT license. The source code is available at https://github.com/djmaity/md-davis or https://doi.org/10.5281/zenodo.6227047.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
摘要
分子动力学（MD）模拟已成为生物分子研究不可或缺的一部分。大多数 MD 软件套件都不包含分析工具，而那些包含分析工具的软件仅创建非常基本的可视化效果。Molecular Dynamics Data Visualizer (MD DaVis) 是一个用 Python 开发的软件包，用于方便快速比较分析相似蛋白质的 MD 轨迹或同一蛋白质在不同条件下的 MD 轨迹。MD DaVis 可以通过几个简单的步骤，从分子动力学轨迹快速生成交互式可视化效果。交互式绘图消除了为比较而制作多个绘图的需要，提高了工作效率并节省了时间。
可用性和实现
MD DaVis 是一个开源的 Python 3 软件包（https://pypi.org/project/md-davis/），采用 MIT 许可证分发。源代码可在 https://github.com/djmaity/md-davis 或 https://doi.org/10.5281/zenodo.6227047 上获得。
补充信息
补充数据可在 Bioinformatics 在线获得。
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