COMPTuesday, August 21, 2007

1:00 PM-5:15 PM BCEC -- 156B, Oral
Computational Science & Engineering Advances Supported by NSF Resource
Molecular Sciences
Organizer:John Towns
1:00 PMFrom megaflops to teraflops: From molecules to cells
Klaus Schulten
1:30 PMClassical and quantum/classical biological modeling using the TeraGrid
Adrian E Roitberg
2:00 PMBiomolecular simulation toward the petascale: Performance, workflow, and application to nucleic acid structure and dynamics
Thomas E. Cheatham III
2:30 PMMulti-terascale molecular modeling of biological systems
Russell DeVane, Wataru Shinoda, Jerome Henin, Matteo Dal Peraro, Axel Kohlmeyer, Michael L. Klein
3:00 PMIntermission
3:15 PMUsing NSF supercomputer resources to study biomolecular structure and function
Jeffry D. Madura
3:45 PMNew discoveries in biomolecular systems enabled by high performance computing
Gregory A. Voth
4:15 PMUsing large-scale computing to investigate dynamic aspects of biomolecular structure and function
Carlos L Simmerling
4:45 PMIntegrated computational biology: From the molecule to the cell
J Andrew McCammon

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The 234th ACS National Meeting, Boston, MA, August 19-23, 2007