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Workshop Organized by Brookhaven National Laboratory, Stony Brook University, and IBM
Charles B Wang Center, Stony Brook University, Stony Brook, NY

Monday, September 12, 2005

08:00 am Coffee
08:30 am Welcome and Opening Remarks Peter Paul, BNL/SBU
  Session I:  Yuefan Deng, SBU, Chair
08:45 am Mathematical Software for High-End Computing and Applications in Fusion Energy Research David Keyes, Columbia
09:15 am Using Novel Methodology, Parallel Algorithms, and Computer Simulation to Probe Biophysical, Materials, and Chemical Systems Glenn Martyna, IBM
09:45 am Fidelity Discrimination in DNA Polymerase Beta:  Differing Closing Conformational Profiles for a Mismatched (G:A) Versus Matched (G:C) Base Pair Tamar Schlick, NYU
10:15 am Break
  Session II:  Roman Samulyak, BNL, Chair
10:30 am Thermal Management Simulations Pawel Keblinski, RPI
11:00 am Massively Parallel Computing for Proteins and Membranes Robert Germain, IBM
11:30 am Energy-Related Computational Studies James Muckerman, BNL
12:00 pm Lunch
  Session III:  Carl Anderson, BNL, Chair
1:00 pm Simulations of Protein Structure and Folding: What Can We Learn? Carlos Simmerling, SBU
1:30 pm Non-equilibrium Assembly of Nanoparticles and Soft Materials David Reichman, Columbia
2:00 pm The Workings of the Translational Machine as Seen by the Electron Microscope: Computer Power Needed for Atomic Resolution and Ribosomal Dynamics Joachim Frank, Howard Hughes Medical Institute
2:30 pm Break
  Session IV:  Mark Hybertsen, Columbia, Chair
2:45 pm Toward Quantitative Accuracy in Biomolecular Simulations Benoit Roux, Cornell/Weill
3:15 pm New Insights into Strongly Correlated Electron Systems with Leadership Computing Thomas Schulthess, ORNL
3:45 pm Highlights of Blue Gene/L and its Applications George Chiu, IBM
4:15 pm Round Table Discussion
James Glimm, SBU, Chair
Ravi Iyengar, Mt. Sinai; Thomas Lippert, Jlich; Ajay Royyuru, IBM;
Martin Schultz, Yale
5:15 pm Summary and Outlook James Davenport
5:30 pm Workshop Ends
Dinner at 6:00 for those staying over

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Last Modified: February 1, 2008


One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOEs Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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