CCL: Computational science advances symposium at ACS in Boston



 Sent to CCL by: "Barbara  Jewett" [barbaraj^^^ncsa.uiuc.edu]
 There is an exciting symposium taking place at the upcoming ACS meeting in
 Boston.
 Two ACS Divisions, the Division of Computers in Chemistry (COMP) and the
 Division of Physical Chemistry (PHYS) are co-sponsoring Computational Science
 & Engineering Advances Supported by NSF Resources. A technical session will
 be held each afternoon on Monday, Tuesday, and Wednesday, August 20-22 (COMP,
 section E). The program has been organized by John Towns of the National Center
 for Supercomputing Applications at the University of Illinois, Urbana-Champaign;
 details are below.
 (Program subject to change)
 Monday, August 20
 Engineering Sciences
 1:30 178. Multiscale models for biomolecular engineering. Y. Kaznessis
 2:00 179. All-atom and multiscale modeling of silicon nanobiodevices. A.
 Aksimentiev
 2:30 180. High-performance, multiscale simulation of engineered tissue
 mechanics. V. H. Barocas, T. Stylianopoulos, X. Luo, M. S. Shephard
 3:00 181. Improvement in structure model accuracy and molecular replacement
 through highresolution protein structure refinement. B. Qian, D. Baker
 3:30  Intermission.
 3:45 182. Performing simulations at the terascale today and at the sustained
 petascale "tomorrow". J. A. Nichols
 4:15 183. Screened hybrid DFT and the Mott transition in MnO. R. L. Martin
 4:45 184. Advances in ab initio and density functional approaches: From a
 methodological and basis set perspective. A. K. Wilson
 Tuesday, August 21
 Molecular Sciences
 1:00 255. From megaflops to teraflops: From molecules to cells. K. Schulten
 1:30 256. Classical and quantum/classical biological modeling using the
 TeraGrid. A. E. Roitberg
 2:00 257. Biomolecular simulation toward the petascale: Performance, workflow,
 and application to nucleic acid structure and dynamics. T. E. Cheatham III
 2:30 258. Multi-terascale molecular modeling of biological systems. R. DeVane,
 W. Shinoda, J. Henin, M. Dal Peraro, A. Kohlmeyer, M. L. Klein
 3:00  Intermission.
 3:15 259. Using NSF supercomputer resources to study biomolecular structure and
 function. J. D. Madura
 3:45 260. New discoveries in biomolecular systems enabled by high performance
 computing. G. A.Voth
 4:15 261. Using large-scale computing to investigate dynamic aspects of
 biomolecular structure and function. C. L. Simmerling
 4:45 262. Integrated computational biology: From the molecule to the cell. J. A.
 McCammon
 Wednesday, August 22
 General Sciences
 1:30 420. Where does it all go? How 70M in NSF cyberinfrastructure is leveraged.
 J. Towns
 2:00 421. Atronomy and astrophysics. J. P. Ostriker
 2:30 422. Large-scale simulations of complex flow phenomena. S. Dong
 3:00 423. Transforming our understanding and prediction of thunderstorms through
 dynamic adaptation: People and technologies interacting with weather. K. K.
 Droegemeier, M. Xue
 3:30  Intermission.
 3:45 424. Numerical study of Quantum Chromodynamics. R. L. Sugar
 4:15 425. Petascale computational cosmology. T. Quinn
 4:45 426. Using the TeraGrid to advance earthquake system science. P. Maechling