Discovery Server for Small Molecule Docking Computations
We maintain a dedicated server for small molecule docking computations with Glide (Schrodinger Suite), which is available to SBGrid Consortium members in North America. Users can access 40 glide tokens for running parallel computations. Moreover, a library of 400,000 compounds, available for cherry-picking from the ICCB-Longwood Screening Facility, has been preprocessed with Schrodinger’s ligprep and can be incorporated in your virtual screening workflow. SBGrid Consortium members should complete our support form to reserve a time to use these dedicated Glide tokens.
The European WeNMR project developed a grid-based platform integrating and streamlining the computational approaches necessary for NMR and SAXS data analysis and structural modeling. SBGrid provides WeNMR Grid Certificates to the North American Structural Biology Community.
Extreme Science and Engineering Discovery Environment (XSEDE)
XSEDE is a virtual cyberinfrastructure in the U.S. that is supported by the National Science Foundation. The XSEDE environment provides access to High Performance Computing (HPC) by combining resources from several HPC sites, including Stampede (Texas Advanced Computing Center), Darter (University of Tennessee), and Gordon (San Diego Super Computing Center), along with access to High Throughput Computing (HTC) machines, visualization, data storage, test beds, and other services. The XSEDE computing cluster is especially useful for electron microscopy projects and other CPU-intensive structural biology workflows. To learn how to test your workflow and deploy your computations on XSEDE, please contact the SBGrid XSEDE Campus Champion at firstname.lastname@example.org.
Open Science Grid (OSG)
The OSG is a US-based, NSF-supported multi-disciplinary partnership to federate local, regional, community, and national cyberinfrastructures to meet high throughput computing needs for researchers. SBGrid operates an OSG Virtual Organization and utilizes OSG opportunistic resources to support WSMR and DEN workflows.