Collaborative Research: ABI Development: Building a Community Gateway for Cryo-Electron Microscopy Structure Determination

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Structural biology, the field devoted to understanding the chemical underpinnings of life, is undergoing a revolution due to the emergence, over the last 4 years, of cryo-electron microscopy (cryo-EM) as a technique capable of producing atomic-resolution structures. This "resolution revolution" has placed within reach structures that were previously inaccessible with other structural biology techniques. As a consequence, there is a growing interest among scientists in the expanded capabilities of cryo-EM. While previous generations of cryo-EM users were familiar with Linux and the HPC tools necessary to process the data, this is not the case with many of the structural biologists now attracted to the technique. We see this as a major barrier to the growth of cryo-EM. In order to remove this barrier, this project will develop an easy-to-use web platform, or "science gateway", that will interface with HPC resources, data processing algorithms, and long-term data storage options, allowing inexperienced users to access the full potential of cryo-EM. A prototype gateway (COSMIC2: Cryo-EM Open Source Multiplatform Infrastructure for Cloud Computing) has been developed in collaboration with the San Diego Supercomputer Center (SDSC), using its substantial HPC resources. This project will turn this early prototype into a resource that will benefit the structural biology community nationwide and outline all the features of a fully-developed gateway. The proposed COSMIC2 gateway will provide a large pool of computing time for cryo-EM users through an XSEDE allocation to the PIs; an easy-to-use web portal allowing users to select cryo-EM analysis routines; novel algorithms to streamline data processing, removing manual user intervention; mechanisms for viewing output data through the web interface; and long-term data storage solutions by connecting COSMIC2 to cloud storage providers (e.g. Google Drive, Box). The COSMIC2 gateway will optimally install and test major cryo-EM data processing software to ensure that they are using computational resources efficiently. The transformative impact of this project will come from the adoption of the COSMIC2 gateway by the broad structural biology community, to which it will bring national HPC resources and the power of cryo-EM while the removing any obstacles in accessing them. The current prototype for the resource may be seen at http://cosmic-cryoem.org/.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.