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 IU Trident Indiana University

SDCI NMI Improvement: Open Gateway Computing Environments -

Tools for Cyberinfrastructure-Enabled Science and Education (NSF Award # 1032742)

Prof. Borries Demeler, University of Texas Health Sciences Center, San Antonio (UTHSCSA)
XSEDE staff: Marlon Pierce, Suresh Marru (Indiana University)




Protein scientists have new tools and new challenges in trying to understand the behavior of proteins in situ – at concentrations and in environments very different thanmany past studies of proteins, which focused on protein behavior in very dilute environments. Studying the role of colloids and electrostatic forces will be very important to better understanding of protein biology. Analytical UltraCentrifuge (AUC) experiments offer one way to gain insight into the properties of proteins and other biological macromolecules. This permits the investigation of structure-function relationships implicated in many diseases, including cancer. The UltraScan Science Gateway supports the hydrodynamic study of biological macromolecules and synthetic polymers by high-resolution modeling AUC experiments.The UltraScan software is in use by over 700 biochemists, biophysicists, biologists, and material scientists worldwide. More than 60 institutions use the Ranger and Lonestar systems via the UltraScan Science Gateway.

The Open Gateway Computing Environments (OGCE) project (Dr. Marlon Pierce, OGCE PI and Suresh Marru, XSEDE ECSS Science Gateway Lead) provides software to support the high performance computing needs of Prof. Borries Demeler’s UltraScan Science Gateway for the data analysis of analytical ultracentrifugation experiments. UltraScan is regularly in the top five science gateways for XSEDE allocation usage per quarter. The UltraScan-OGCE collaboration originated as an advanced support request under XSEDE’s predecessor, TeraGrid. UltraScan is notable as a successful gateway supporting a federation of relatively small experimental laboratories.

T. Laue and B. Demeler. A postreductionist framework for protein biochemistry. Nat Chem Biol, 7(6):331–334, Jun 2011.

NSF GSS Codes:

Primary Field: Biology (603) - Biological Sciences

Secondary Field: Computer Science (401) - Data Modeling