CiC: (SEA): Exploring Azure as a Platform for Interactive Protein-Protein Docking

J.克雷格文特尔研究所的这个项目正在开发一个客户端云应用程序，用于在Azure平台上进行蛋白质对接。该项目正在设计一个部署在云中并由跨平台桌面分子查看器驱动的自扩展计算对接服务器。Azure基础设施正在探索粗粒度并行的数值计算。正在构建一个容错的云组件，以暴露编程和Web表单接口。正在研究经济上最佳的扩展策略，以解决每个用户会话中的波动需求，使用跨会话的实例池和预测性实例部署。流行的3D分子查看器PyMol正在扩展，可以由云组件并行执行蛋白质-蛋白质对接操作，通过使用云平台，该项目致力于使任何生物学家群体都可以使用交互式蛋白质-蛋白质对接模拟，而无需强迫他们维持这种数字密集型方法所需的大量本地计算资源。对接模拟用于揭示蛋白质相互作用的细节，这些细节构成了任何生物体的功能基础。的代码和可执行文件是在开放源代码许可证下发布的。

This project at the J. Craig Venter Institute is developing a client-cloud application for protein-protein docking on the Azure platform. The project is designing a self-scaling computational docking server deployed in the cloud and driven by a cross-platform desktop molecular viewer.The Azure infrastructure is being explored for numerical computations with a coarse-grained parallelism. A fault-tolerant cloud component is being built to expose both programmatic and Web form interfaces.Economically optimal scaling strategies are being studied to address the fluctuating demand within each user session, using instance pooling across sessions and predictive instance deployment.A popular 3D molecular viewer PyMol is being extended with protein-protein docking operations that can be executed by the cloud component in parallel, thus making possible the interactive user-driven simulation protocols.By using a cloud platform, this project works to make the interactive protein-protein docking simulations available to any group of biologists irrespective of location, without forcing them to maintain substantial local computing resources required for such numerically intensive methodology. The docking simulations are used to uncover the details of protein-protein interactions that form the basis of functions in any living organism.The project?s code and executables are being released under an open-source license.