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

克雷格·文特尔研究所的这个项目正在为Azure平台上的蛋白质-蛋白质对接开发一个客户端-云应用程序。该项目正在设计一个部署在云中、由跨平台桌面分子查看器驱动的自伸缩计算对接服务器。正在探索Azure基础设施，以粗粒度并行进行数值计算。一个可容错的云组件正在构建，以同时公开编程和Web表单界面。正在研究经济上最优的缩放策略，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，从而使交互式用户驱动的模拟协议成为可能。通过使用云平台，该项目致力于使交互式蛋白质-蛋白质对接模拟对任何一组生物学家都可用，而不会迫使他们维护这种数值密集型方法所需的大量本地计算资源。对接模拟被用来揭示构成任何生物功能基础的蛋白质-蛋白质相互作用的细节。该项目？S代码和可执行文件将在开源许可下发布。

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.