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[Colloquium] Building Adaptive Cyber-infrastructures to Facilitate Interdisciplinary Research

March 6, 2007

  • Date: Tuesday, March 6, 2007 
  • Time: 11 am — 12:15 pm 
  • Place: ECE 118

Michela Taufer 
University of Texas, El Paso

Abstract: The increasing use of multi-scale modeling in scientific applications can take advantage of highly distributed volunteer computing and new paradigms for using these computational resources. Such an approach is in need of runtime adaptations that are driven by specific characteristics of the scientific application and available computational resources. The resulting adaptive algorithms must be integrated in cyber-infrastructure environments to assist scientists in their day-to-day research.

The DAPLDS project, (Dynamically Adaptive Protein-Ligand Docking System) uses volunteer computing resources across the Internet through the Docking@Home website to study putative drugs for diseases such as HIV/AIDS and Cancer. This specific scientific application performs all-atom simulations of drug-like small molecules (ligands) docking to the 3D-structure of a target protein. This computational approach is used by scientists for structure-based-drug-design. DAPLDS serves as a case study to determine if adaptive selection of computational models can positively affect the final accuracy of simulation predictions. DAPLDS also aims to determine if simultaneous adaptive selection of computational resources can ultimately improve simulation throughput and accuracy.

It is our goal to demonstrate that this general paradigm proposed in the DAPLDS project can scale beyond single applications and systems to many other scientific projects that employ grid computing, and high-performance computing.

Bio: Michela Taufer is Assistant Professor at the Department of Computer Science at the University of Texas-El Paso. Her research interests include new algorithms and architectures for resource- and time-expensive applications in computational chemistry, physics, and biology as well as effective migration of large-scale simulations to volunteer computing projects based on public resources. Dr. Taufer earned her MS in Computer Engineering from the University of Padua and her Ph.D. in Computer Science from the Swiss Federal Institute of Technology Zurich.

Note: Unfortunately, due to technical difficulties, this video will not be available.